6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate

C200H360N8O24 — CID 176774212

IUPAC6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN1c2c(c(=O)c2=O)N(CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)c2c(c(=O)c2=O)N(CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)c2c(c(=O)c2=O)N(CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)c2c1c(=O)c2=O
InChIInChI=1S/C200H360N8O24/c1-17-33-49-65-73-105-137-169(129-97-57-41-25-9)193(217)225-161-121-89-81-113-145-201(146-114-82-90-122-162-226-194(218)170(130-98-58-42-26-10)138-106-74-66-50-34-18-2)153-157-205-177-179(187(211)185(177)209)206(158-154-202(147-115-83-91-123-163-227-195(219)171(131-99-59-43-27-11)139-107-75-67-51-35-19-3)148-116-84-92-124-164-228-196(220)172(132-100-60-44-28-12)140-108-76-68-52-36-20-4)181-183(191(215)189(181)213)208(160-156-204(151-119-87-95-127-167-231-199(223)175(135-103-63-47-31-15)143-111-79-71-55-39-23-7)152-120-88-96-128-168-232-200(224)176(136-104-64-48-32-16)144-112-80-72-56-40-24-8)184-182(190(214)192(184)216)207(180-178(205)186(210)188(180)212)159-155-203(149-117-85-93-125-165-229-197(221)173(133-101-61-45-29-13)141-109-77-69-53-37-21-5)150-118-86-94-126-166-230-198(222)174(134-102-62-46-30-14)142-110-78-70-54-38-22-6/h169-176H,17-168H2,1-16H3
InChIKeyPNSCKCYCTGQEON-UHFFFAOYSA-N
MW3261.11 g/mol
LogP51.67
Rot. Bonds172

About 6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate

6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate (PubChem CID 176774212) has the molecular formula C200H360N8O24 and a molecular weight of 3261.11 g/mol. Its IUPAC name is 6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate
PubChem CID176774212
Molecular FormulaC200H360N8O24
Molecular Weight3261.11 g/mol
Exact Mass3258.72
IUPAC Name6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN1c2c(c(=O)c2=O)N(CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)c2c(c(=O)c2=O)N(CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)c2c(c(=O)c2=O)N(CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)c2c1c(=O)c2=O
InChIInChI=1S/C200H360N8O24/c1-17-33-49-65-73-105-137-169(129-97-57-41-25-9)193(217)225-161-121-89-81-113-145-201(146-114-82-90-122-162-226-194(218)170(130-98-58-42-26-10)138-106-74-66-50-34-18-2)153-157-205-177-179(187(211)185(177)209)206(158-154-202(147-115-83-91-123-163-227-195(219)171(131-99-59-43-27-11)139-107-75-67-51-35-19-3)148-116-84-92-124-164-228-196(220)172(132-100-60-44-28-12)140-108-76-68-52-36-20-4)181-183(191(215)189(181)213)208(160-156-204(151-119-87-95-127-167-231-199(223)175(135-103-63-47-31-15)143-111-79-71-55-39-23-7)152-120-88-96-128-168-232-200(224)176(136-104-64-48-32-16)144-112-80-72-56-40-24-8)184-182(190(214)192(184)216)207(180-178(205)186(210)188(180)212)159-155-203(149-117-85-93-125-165-229-197(221)173(133-101-61-45-29-13)141-109-77-69-53-37-21-5)150-118-86-94-126-166-230-198(222)174(134-102-62-46-30-14)142-110-78-70-54-38-22-6/h169-176H,17-168H2,1-16H3
InChIKeyPNSCKCYCTGQEON-UHFFFAOYSA-N
XLogP51.67
TPSA372.88 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds172
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003261.11
LogP ≤ 551.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate with MolForge

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Related Compounds

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CID 176836303
4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
CID 176836294
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate (CID 176774212) is 6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCN1c2c(c(=O)c2=O)N(CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)c2c(c(=O)c2=O)N(CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)c2c(c(=O)c2=O)N(CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)c2c1c(=O)c2=O.
What is the InChIKey of 6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate?
The InChIKey is PNSCKCYCTGQEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C200H360N8O24/c1-17-33-49-65-73-105-137-169(129-97-57-41-25-9)193(217)225-161-121-89-81-113-145-201(146-114-82-90-122-162-226-194(218)170(130-98-58-42-26-10)138-106-74-66-50-34-18-2)153-157-205-177-179(187(211)185(177)209)206(158-154-202(147-115-83-91-123-163-227-195(219)171(131-99-59-43-27-11)139-107-75-67-51-35-19-3)148-116-84-92-124-164-228-196(220)172(132-100-60-44-28-12)140-108-76-68-52-36-20-4)181-183(191(215)189(181)213)208(160-156-204(151-119-87-95-127-167-231-199(223)175(135-103-63-47-31-15)143-111-79-71-55-39-23-7)152-120-88-96-128-168-232-200(224)176(136-104-64-48-32-16)144-112-80-72-56-40-24-8)184-182(190(214)192(184)216)207(180-178(205)186(210)188(180)212)159-155-203(149-117-85-93-125-165-229-197(221)173(133-101-61-45-29-13)141-109-77-69-53-37-21-5)150-118-86-94-126-166-230-198(222)174(134-102-62-46-30-14)142-110-78-70-54-38-22-6/h169-176H,17-168H2,1-16H3.
What are the key properties of 6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate?
6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate has a molecular weight of 3261.11 g/mol, XLogP of 51.67, 172 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-hexyldecanoyloxy)hexyl-[2-[7,12,17-tris[2-[bis[6-(2-hexyldecanoyloxy)hexyl]amino]ethyl]-4,5,9,10,14,15,19,20-octaoxo-2,7,12,17-tetrazapentacyclo[16.2.0.03,6.08,11.013,16]icosa-1(18),3(6),8(11),13(16)-tetraen-2-yl]ethyl]amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 176774212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).