tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium

C163H147N19O45P9S9+ — CID 44818066

IUPACtris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium
SMILESCN(/N=C/c1ccc(OCC[N+](C)(CCOc2ccc(/C=N/N(C)P(=S)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)cc2)CCOc2ccc(/C=N/N(C)P(=S)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1)P(=S)(Oc1ccc(/C=N/N(C)P(=S)(Oc2ccc(C(=O)O)cc2)Oc2ccc(C(=O)O)cc2)cc1)Oc1ccc(/C=N/N(C)P(=S)(Oc2ccc(C(=O)O)cc2)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C163H146N19O45P9S9/c1-173(228(237,210-134-59-17-113(18-60-134)104-167-176(4)231(240,216-140-71-29-119(30-72-140)152(183)184)217-141-73-31-120(32-74-141)153(185)186)211-135-61-19-114(20-62-135)105-168-177(5)232(241,218-142-75-33-121(34-76-142)154(187)188)219-143-77-35-122(36-78-143)155(189)190)164-101-110-11-53-131(54-12-110)207-98-95-182(10,96-99-208-132-55-13-111(14-56-132)102-165-174(2)229(238,212-136-63-21-115(22-64-136)106-169-178(6)233(242,220-144-79-37-123(38-80-144)156(191)192)221-145-81-39-124(40-82-145)157(193)194)213-137-65-23-116(24-66-137)107-170-179(7)234(243,222-146-83-41-125(42-84-146)158(195)196)223-147-85-43-126(44-86-147)159(197)198)97-100-209-133-57-15-112(16-58-133)103-166-175(3)230(239,214-138-67-25-117(26-68-138)108-171-180(8)235(244,224-148-87-45-127(46-88-148)160(199)200)225-149-89-47-128(48-90-149)161(201)202)215-139-69-27-118(28-70-139)109-172-181(9)236(245,226-150-91-49-129(50-92-150)162(203)204)227-151-93-51-130(52-94-151)163(205)206/h11-94,101-109H,95-100H2,1-10H3,(H11-,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206)/p+1/b164-101+,165-102+,166-103+,167-104+,168-105+,169-106+,170-107+,171-108+,172-109+
InChIKeyJAOUFIUTZXEFPD-ROFRYABMSA-O
MW3659.43 g/mol
LogP33.88
Rot. Bonds87

About tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium

tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium (PubChem CID 44818066) has the molecular formula C163H147N19O45P9S9+ and a molecular weight of 3659.43 g/mol. Its IUPAC name is tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium.

Molecular Properties

Compound Nametris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium
PubChem CID44818066
Molecular FormulaC163H147N19O45P9S9+
Molecular Weight3659.43 g/mol
Exact Mass3656.49
IUPAC Nametris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium
SMILESCN(/N=C/c1ccc(OCC[N+](C)(CCOc2ccc(/C=N/N(C)P(=S)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)cc2)CCOc2ccc(/C=N/N(C)P(=S)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1)P(=S)(Oc1ccc(/C=N/N(C)P(=S)(Oc2ccc(C(=O)O)cc2)Oc2ccc(C(=O)O)cc2)cc1)Oc1ccc(/C=N/N(C)P(=S)(Oc2ccc(C(=O)O)cc2)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C163H146N19O45P9S9/c1-173(228(237,210-134-59-17-113(18-60-134)104-167-176(4)231(240,216-140-71-29-119(30-72-140)152(183)184)217-141-73-31-120(32-74-141)153(185)186)211-135-61-19-114(20-62-135)105-168-177(5)232(241,218-142-75-33-121(34-76-142)154(187)188)219-143-77-35-122(36-78-143)155(189)190)164-101-110-11-53-131(54-12-110)207-98-95-182(10,96-99-208-132-55-13-111(14-56-132)102-165-174(2)229(238,212-136-63-21-115(22-64-136)106-169-178(6)233(242,220-144-79-37-123(38-80-144)156(191)192)221-145-81-39-124(40-82-145)157(193)194)213-137-65-23-116(24-66-137)107-170-179(7)234(243,222-146-83-41-125(42-84-146)158(195)196)223-147-85-43-126(44-86-147)159(197)198)97-100-209-133-57-15-112(16-58-133)103-166-175(3)230(239,214-138-67-25-117(26-68-138)108-171-180(8)235(244,224-148-87-45-127(46-88-148)160(199)200)225-149-89-47-128(48-90-149)161(201)202)215-139-69-27-118(28-70-139)109-172-181(9)236(245,226-150-91-49-129(50-92-150)162(203)204)227-151-93-51-130(52-94-151)163(205)206/h11-94,101-109H,95-100H2,1-10H3,(H11-,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206)/p+1/b164-101+,165-102+,166-103+,167-104+,168-105+,169-106+,170-107+,171-108+,172-109+
InChIKeyJAOUFIUTZXEFPD-ROFRYABMSA-O
XLogP33.88
TPSA781.83 Ų
H-Bond Donors12
H-Bond Acceptors51
Rotatable Bonds87
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003659.43
LogP ≤ 533.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium with MolForge

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Related Compounds

N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine
CID 46242446
4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid
CID 177442963
4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine
CID 6510849
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
CID 57061143
2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium
CID 24833143
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
N-methyl-N-[(E)-(4-propoxyphenyl)methylideneamino]methanamine
CID 110337853
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-diethoxyphosphinothioyloxybenzoic acid
CID 91003120
4-[3-[methyl(propyl)amino]propoxy]benzoic acid
CID 63069119

Frequently Asked Questions

What is the IUPAC name of tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium?
The IUPAC name of tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium (CID 44818066) is tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium.
What is the SMILES notation for tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium?
The canonical SMILES for tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium is CN(/N=C/c1ccc(OCC[N+](C)(CCOc2ccc(/C=N/N(C)P(=S)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)cc2)CCOc2ccc(/C=N/N(C)P(=S)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(C(=O)O)cc4)Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1)P(=S)(Oc1ccc(/C=N/N(C)P(=S)(Oc2ccc(C(=O)O)cc2)Oc2ccc(C(=O)O)cc2)cc1)Oc1ccc(/C=N/N(C)P(=S)(Oc2ccc(C(=O)O)cc2)Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium?
The InChIKey is JAOUFIUTZXEFPD-ROFRYABMSA-O. The full InChI is InChI=1S/C163H146N19O45P9S9/c1-173(228(237,210-134-59-17-113(18-60-134)104-167-176(4)231(240,216-140-71-29-119(30-72-140)152(183)184)217-141-73-31-120(32-74-141)153(185)186)211-135-61-19-114(20-62-135)105-168-177(5)232(241,218-142-75-33-121(34-76-142)154(187)188)219-143-77-35-122(36-78-143)155(189)190)164-101-110-11-53-131(54-12-110)207-98-95-182(10,96-99-208-132-55-13-111(14-56-132)102-165-174(2)229(238,212-136-63-21-115(22-64-136)106-169-178(6)233(242,220-144-79-37-123(38-80-144)156(191)192)221-145-81-39-124(40-82-145)157(193)194)213-137-65-23-116(24-66-137)107-170-179(7)234(243,222-146-83-41-125(42-84-146)158(195)196)223-147-85-43-126(44-86-147)159(197)198)97-100-209-133-57-15-112(16-58-133)103-166-175(3)230(239,214-138-67-25-117(26-68-138)108-171-180(8)235(244,224-148-87-45-127(46-88-148)160(199)200)225-149-89-47-128(48-90-149)161(201)202)215-139-69-27-118(28-70-139)109-172-181(9)236(245,226-150-91-49-129(50-92-150)162(203)204)227-151-93-51-130(52-94-151)163(205)206/h11-94,101-109H,95-100H2,1-10H3,(H11-,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206)/p+1/b164-101+,165-102+,166-103+,167-104+,168-105+,169-106+,170-107+,171-108+,172-109+.
What are the key properties of tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium?
tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium has a molecular weight of 3659.43 g/mol, XLogP of 33.88, 87 rotatable bonds, 12 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium is sourced from PubChem (CID 44818066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).