[8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium

C35H71N3O4P+ — CID 178170853

IUPAC[8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC#N)CCCCCO[P+](O)(O)N(C(C)C)C(C)C
InChIInChI=1S/C35H70N3O4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-35(39)37-34(28-26-30-36)27-23-22-25-31-42-43(40,41)38(32(2)3)33(4)5/h32-34,40-41H,6-29,31H2,1-5H3/p+1
InChIKeyMUDFDTOKESIQNL-UHFFFAOYSA-O
MW628.94 g/mol
LogP10.17
Rot. Bonds31

About [8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium

[8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium (PubChem CID 178170853) has the molecular formula C35H71N3O4P+ and a molecular weight of 628.94 g/mol. Its IUPAC name is [8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium.

Molecular Properties

Compound Name[8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium
PubChem CID178170853
Molecular FormulaC35H71N3O4P+
Molecular Weight628.94 g/mol
Exact Mass628.52
IUPAC Name[8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC#N)CCCCCO[P+](O)(O)N(C(C)C)C(C)C
InChIInChI=1S/C35H70N3O4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-35(39)37-34(28-26-30-36)27-23-22-25-31-42-43(40,41)38(32(2)3)33(4)5/h32-34,40-41H,6-29,31H2,1-5H3/p+1
InChIKeyMUDFDTOKESIQNL-UHFFFAOYSA-O
XLogP10.17
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
N-pentan-3-yldocosanamide
CID 123339332
3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate
CID 123666707
nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate
CID 171538980
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide
CID 57005666
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
CID 57043708
N-[(2R)-1-hydroxyicosan-2-yl]-12-oxotricosanamide
CID 54249823
N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide
CID 54427121
N-(1,4-diethoxybutan-2-yl)heptanamide
CID 166684479
nonyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709301
undecyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709435

Frequently Asked Questions

What is the IUPAC name of [8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium?
The IUPAC name of [8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium (CID 178170853) is [8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium.
What is the SMILES notation for [8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium?
The canonical SMILES for [8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium is CCCCCCCCCCCCCCCCCCCC(=O)NC(CCC#N)CCCCCO[P+](O)(O)N(C(C)C)C(C)C.
What is the InChIKey of [8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium?
The InChIKey is MUDFDTOKESIQNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H70N3O4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-35(39)37-34(28-26-30-36)27-23-22-25-31-42-43(40,41)38(32(2)3)33(4)5/h32-34,40-41H,6-29,31H2,1-5H3/p+1.
What are the key properties of [8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium?
[8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium has a molecular weight of 628.94 g/mol, XLogP of 10.17, 31 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-cyano-6-(icosanoylamino)octoxy]-[di(propan-2-yl)amino]-dihydroxyphosphanium is sourced from PubChem (CID 178170853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).