1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine

C45H90N5O2PS2 — CID 138535299

IUPAC1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine
SMILESCCCCCCCCCCCCCCNCCCNCCCN(CNc1ccc(C)cc1N)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C45H90N5O2PS2/c1-7-12-15-16-17-18-19-20-21-22-23-24-31-47-32-25-33-48-34-26-35-50(39-49-45-30-29-41(6)36-44(45)46)40-55-53(54,51-37-42(10-4)27-13-8-2)52-38-43(11-5)28-14-9-3/h29-30,36,42-43,47-49H,7-28,31-35,37-40,46H2,1-6H3
InChIKeyMQNNIVWWVALCEF-UHFFFAOYSA-N
MW828.36 g/mol
LogP13.29
Rot. Bonds41

About 1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine

1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine (PubChem CID 138535299) has the molecular formula C45H90N5O2PS2 and a molecular weight of 828.36 g/mol. Its IUPAC name is 1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine
PubChem CID138535299
Molecular FormulaC45H90N5O2PS2
Molecular Weight828.36 g/mol
Exact Mass827.63
IUPAC Name1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine
SMILESCCCCCCCCCCCCCCNCCCNCCCN(CNc1ccc(C)cc1N)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C45H90N5O2PS2/c1-7-12-15-16-17-18-19-20-21-22-23-24-31-47-32-25-33-48-34-26-35-50(39-49-45-30-29-41(6)36-44(45)46)40-55-53(54,51-37-42(10-4)27-13-8-2)52-38-43(11-5)28-14-9-3/h29-30,36,42-43,47-49H,7-28,31-35,37-40,46H2,1-6H3
InChIKeyMQNNIVWWVALCEF-UHFFFAOYSA-N
XLogP13.29
TPSA83.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.36
LogP ≤ 513.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine
CID 167065838
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
1-N-(2-ethylhexyl)-4-methoxybenzene-1,2-diamine
CID 107819851
bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane
CID 102462092
bis[bis(2-ethylhexoxy)phosphinothioylsulfanyl]stibanylsulfanyl-bis(2-ethylhexoxy)-sulfanylidene-λ5-phosphane
CID 164511717
2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 139033189
4-bromo-1-N-(2-ethylhexyl)benzene-1,2-diamine
CID 107819769
2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid
CID 172850560
2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate
CID 88536774
1-N-[3-(2-ethylhexoxy)propyl]-2-methylbenzene-1,4-diamine
CID 58596128
(4-methylphenyl) N,N-bis(2-ethylhexyl)carbamate
CID 101477311
4-methyl-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 114136517

Frequently Asked Questions

What is the IUPAC name of 1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine (CID 138535299) is 1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine is CCCCCCCCCCCCCCNCCCNCCCN(CNc1ccc(C)cc1N)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC.
What is the InChIKey of 1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine?
The InChIKey is MQNNIVWWVALCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90N5O2PS2/c1-7-12-15-16-17-18-19-20-21-22-23-24-31-47-32-25-33-48-34-26-35-50(39-49-45-30-29-41(6)36-44(45)46)40-55-53(54,51-37-42(10-4)27-13-8-2)52-38-43(11-5)28-14-9-3/h29-30,36,42-43,47-49H,7-28,31-35,37-40,46H2,1-6H3.
What are the key properties of 1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine?
1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine has a molecular weight of 828.36 g/mol, XLogP of 13.29, 41 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 138535299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).