N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine

C49H100N6O4P2S4 — CID 167065838

IUPACN-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCNCCCN(CSP(=S)(OCCCC)OCCCC)CN(N)c1ccccc1N)CSP(=S)(OCCCC)OCCCC
InChIInChI=1S/C49H100N6O4P2S4/c1-6-11-16-17-18-19-20-21-22-23-24-25-26-27-28-31-38-53(46-64-60(62,56-41-12-7-2)57-42-13-8-3)39-32-36-52-37-33-40-54(45-55(51)49-35-30-29-34-48(49)50)47-65-61(63,58-43-14-9-4)59-44-15-10-5/h29-30,34-35,52H,6-28,31-33,36-47,50-51H2,1-5H3
InChIKeyCUOIISQWFOFUFA-UHFFFAOYSA-N
MW1027.59 g/mol
LogP15.24
Rot. Bonds50

About N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine

N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine (PubChem CID 167065838) has the molecular formula C49H100N6O4P2S4 and a molecular weight of 1027.59 g/mol. Its IUPAC name is N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine
PubChem CID167065838
Molecular FormulaC49H100N6O4P2S4
Molecular Weight1027.59 g/mol
Exact Mass1026.62
IUPAC NameN-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCNCCCN(CSP(=S)(OCCCC)OCCCC)CN(N)c1ccccc1N)CSP(=S)(OCCCC)OCCCC
InChIInChI=1S/C49H100N6O4P2S4/c1-6-11-16-17-18-19-20-21-22-23-24-25-26-27-28-31-38-53(46-64-60(62,56-41-12-7-2)57-42-13-8-3)39-32-36-52-37-33-40-54(45-55(51)49-35-30-29-34-48(49)50)47-65-61(63,58-43-14-9-4)59-44-15-10-5/h29-30,34-35,52H,6-28,31-33,36-47,50-51H2,1-5H3
InChIKeyCUOIISQWFOFUFA-UHFFFAOYSA-N
XLogP15.24
TPSA110.71 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.59
LogP ≤ 515.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine with MolForge

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Related Compounds

2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline
CID 167065860
2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline
CID 145388516
1-N-[[bis(2-ethylhexoxy)phosphinothioylsulfanylmethyl-[3-[3-(tetradecylamino)propylamino]propyl]amino]methyl]-4-methylbenzene-1,2-diamine
CID 138535299
2-[amino(butyl)amino]aniline;ethane
CID 143625379
2-N-nonyl-2-N-propylbenzene-1,2-diamine
CID 63532032
dibutoxy-(dibutoxyphosphinothioylsulfanylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CID 6612212
N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
CID 102324687
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
2-[amino(hexyl)amino]phenol
CID 175507997
2-[[octyl(propyl)amino]methyl]aniline
CID 43459961
(dihexadecoxyphosphinothioyldisulfanyl)-dihexadecoxy-sulfanylidene-λ5-phosphane
CID 12599758
N-decyl-N',N'-diethyloctane-1,8-diamine
CID 54513384

Frequently Asked Questions

What is the IUPAC name of N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine?
The IUPAC name of N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine (CID 167065838) is N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine.
What is the SMILES notation for N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine?
The canonical SMILES for N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine is CCCCCCCCCCCCCCCCCCN(CCCNCCCN(CSP(=S)(OCCCC)OCCCC)CN(N)c1ccccc1N)CSP(=S)(OCCCC)OCCCC.
What is the InChIKey of N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine?
The InChIKey is CUOIISQWFOFUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H100N6O4P2S4/c1-6-11-16-17-18-19-20-21-22-23-24-25-26-27-28-31-38-53(46-64-60(62,56-41-12-7-2)57-42-13-8-3)39-32-36-52-37-33-40-54(45-55(51)49-35-30-29-34-48(49)50)47-65-61(63,58-43-14-9-4)59-44-15-10-5/h29-30,34-35,52H,6-28,31-33,36-47,50-51H2,1-5H3.
What are the key properties of N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine?
N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine has a molecular weight of 1027.59 g/mol, XLogP of 15.24, 50 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine is sourced from PubChem (CID 167065838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).