[2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate

C29H61N2O3P — CID 174287094

IUPAC[2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate
SMILESC=P(CCCN(C)C)(CCC(N)COC(=O)CCCCCCCCCCCCCCCCC)OC
InChIInChI=1S/C29H61N2O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(32)34-27-28(30)23-26-35(5,33-4)25-21-24-31(2)3/h28H,5-27,30H2,1-4H3
InChIKeyGENHAZSENKDVHL-UHFFFAOYSA-N
MW516.79 g/mol
LogP7.47
Rot. Bonds26

About [2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate

[2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate (PubChem CID 174287094) has the molecular formula C29H61N2O3P and a molecular weight of 516.79 g/mol. Its IUPAC name is [2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate.

Molecular Properties

Compound Name[2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate
PubChem CID174287094
Molecular FormulaC29H61N2O3P
Molecular Weight516.79 g/mol
Exact Mass516.44
IUPAC Name[2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate
SMILESC=P(CCCN(C)C)(CCC(N)COC(=O)CCCCCCCCCCCCCCCCC)OC
InChIInChI=1S/C29H61N2O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(32)34-27-28(30)23-26-35(5,33-4)25-21-24-31(2)3/h28H,5-27,30H2,1-4H3
InChIKeyGENHAZSENKDVHL-UHFFFAOYSA-N
XLogP7.47
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.79
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate
CID 126678713
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
CID 157466500
2,2-diaminoethyl octadecanoate
CID 57048039
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate?
The IUPAC name of [2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate (CID 174287094) is [2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate.
What is the SMILES notation for [2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate?
The canonical SMILES for [2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate is C=P(CCCN(C)C)(CCC(N)COC(=O)CCCCCCCCCCCCCCCCC)OC.
What is the InChIKey of [2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate?
The InChIKey is GENHAZSENKDVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61N2O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(32)34-27-28(30)23-26-35(5,33-4)25-21-24-31(2)3/h28H,5-27,30H2,1-4H3.
What are the key properties of [2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate?
[2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate has a molecular weight of 516.79 g/mol, XLogP of 7.47, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[3-(dimethylamino)propyl-methoxy-methylidene-λ5-phosphanyl]butyl] octadecanoate is sourced from PubChem (CID 174287094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).