N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine

C25H39N — CID 123504158

IUPACN-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine
SMILESC=CCC=CC(C)=CC(=C)C(C)=CC(=CC)C(=C)N(CCC)CCCC
InChIInChI=1S/C25H39N/c1-9-13-15-16-21(5)19-22(6)23(7)20-25(12-4)24(8)26(17-11-3)18-14-10-2/h9,12,15-16,19-20H,1,6,8,10-11,13-14,17-18H2,2-5,7H3
InChIKeyXAWKSHDZMATKFH-UHFFFAOYSA-N
MW353.59 g/mol
LogP7.54
Rot. Bonds13

About N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine

N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine (PubChem CID 123504158) has the molecular formula C25H39N and a molecular weight of 353.59 g/mol. Its IUPAC name is N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine.

Molecular Properties

Compound NameN-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine
PubChem CID123504158
Molecular FormulaC25H39N
Molecular Weight353.59 g/mol
Exact Mass353.31
IUPAC NameN-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine
SMILESC=CCC=CC(C)=CC(=C)C(C)=CC(=CC)C(=C)N(CCC)CCCC
InChIInChI=1S/C25H39N/c1-9-13-15-16-21(5)19-22(6)23(7)20-25(12-4)24(8)26(17-11-3)18-14-10-2/h9,12,15-16,19-20H,1,6,8,10-11,13-14,17-18H2,2-5,7H3
InChIKeyXAWKSHDZMATKFH-UHFFFAOYSA-N
XLogP7.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene
CID 89299112
N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine
CID 123404943
2-N-(2-fluoroethyl)-2-N-hexa-3,5-dien-3-yl-6-N,6-N,3-trimethylhepta-1,3,5-triene-2,6-diamine
CID 123501893
6-(4-fluoropent-2-enylidene)-N,N-dimethylcyclohexa-1,3-dien-1-amine
CID 123629047
(2Z,5E,6Z)-3-ethenyl-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-N-ethyl-5-(2-fluoroethylidene)-7-methyl-4-methylidenenona-2,6,8-trien-2-amine
CID 135266313
(3Z,5Z)-N-ethenyl-3-fluoro-N,5-dimethyl-8-methylidenedeca-3,5,9-trien-4-amine
CID 138564061
(3Z)-N-(2,2-difluorobutyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane
CID 144717287
(6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine
CID 146385505
(1Z,3Z)-N-ethyl-1-fluoro-N-methyl-3-propan-2-ylpenta-1,3-dien-2-amine
CID 163475037
(Z)-2-[(2Z,4E)-5,7-dimethylocta-2,4,6-trien-4-yl]-N-(2-fluoropropan-2-yl)-N,N',N'-trimethylprop-1-ene-1,3-diamine
CID 169596199
(3E,5Z)-N-ethyl-8,8-difluoro-N-methyl-7-methylidene-4-[(Z)-pent-2-en-3-yl]nona-1,3,5-trien-5-amine
CID 169851755
7-N,7-N,20-N,20-N-tetrabutyltetracyclo[24.2.2.04,9.018,23]triaconta-1,2,3,5,7,9,10,11,12,13,14,15,16,17,19,21,23,24,25,27,29-henicosaene-7,20-diamine
CID 11239022

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine?
The IUPAC name of N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine (CID 123504158) is N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine.
What is the SMILES notation for N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine?
The canonical SMILES for N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine is C=CCC=CC(C)=CC(=C)C(C)=CC(=CC)C(=C)N(CCC)CCCC.
What is the InChIKey of N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine?
The InChIKey is XAWKSHDZMATKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N/c1-9-13-15-16-21(5)19-22(6)23(7)20-25(12-4)24(8)26(17-11-3)18-14-10-2/h9,12,15-16,19-20H,1,6,8,10-11,13-14,17-18H2,2-5,7H3.
What are the key properties of N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine?
N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine has a molecular weight of 353.59 g/mol, XLogP of 7.54, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-ethylidene-5,8-dimethyl-6-methylidene-N-propyltrideca-1,4,7,9,12-pentaen-2-amine is sourced from PubChem (CID 123504158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).