N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine

C31H63N3 — CID 177012743

IUPACN-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine
SMILESC=C(CCCCCCCC)CCCCCCCCCN(CCCN(C)C)CCC(=C)CCNC
InChIInChI=1S/C31H63N3/c1-7-8-9-10-14-17-21-30(2)22-18-15-12-11-13-16-19-27-34(28-20-26-33(5)6)29-24-31(3)23-25-32-4/h32H,2-3,7-29H2,1,4-6H3
InChIKeyPVZMQWJJRNKGQR-UHFFFAOYSA-N
MW477.87 g/mol
LogP8.22
Rot. Bonds27

About N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine

N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine (PubChem CID 177012743) has the molecular formula C31H63N3 and a molecular weight of 477.87 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine
PubChem CID177012743
Molecular FormulaC31H63N3
Molecular Weight477.87 g/mol
Exact Mass477.50
IUPAC NameN-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine
SMILESC=C(CCCCCCCC)CCCCCCCCCN(CCCN(C)C)CCC(=C)CCNC
InChIInChI=1S/C31H63N3/c1-7-8-9-10-14-17-21-30(2)22-18-15-12-11-13-16-19-27-34(28-20-26-33(5)6)29-24-31(3)23-25-32-4/h32H,2-3,7-29H2,1,4-6H3
InChIKeyPVZMQWJJRNKGQR-UHFFFAOYSA-N
XLogP8.22
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-6-methylidene-N-octyloctadecan-1-amine
CID 154642833
N,N-dimethyl-N'-[2-(methylamino)ethyl]-N'-propylpropane-1,3-diamine
CID 114525574
docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine
CID 172819174
N,N-dimethyldodecan-1-amine;hypobromous acid
CID 175692920
N'-[3-(dimethylamino)propyl]-N'-ethyl-N-methylhexane-1,6-diamine
CID 102997503
6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
3-[2-(dimethylamino)ethyl-heptylamino]propanoic acid
CID 82328793
5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
CID 166716171
11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine
CID 170077856
19-methylideneheptatriacontane;titanium
CID 174477367
N,N-dimethyloctan-1-amine
CID 161279104

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine?
The IUPAC name of N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine (CID 177012743) is N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine is C=C(CCCCCCCC)CCCCCCCCCN(CCCN(C)C)CCC(=C)CCNC.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine?
The InChIKey is PVZMQWJJRNKGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63N3/c1-7-8-9-10-14-17-21-30(2)22-18-15-12-11-13-16-19-27-34(28-20-26-33(5)6)29-24-31(3)23-25-32-4/h32H,2-3,7-29H2,1,4-6H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine?
N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine has a molecular weight of 477.87 g/mol, XLogP of 8.22, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N'-methyl-3-methylidene-N-(10-methylideneoctadecyl)pentane-1,5-diamine is sourced from PubChem (CID 177012743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).