(2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine

C30H55N3 — CID 135244010

IUPAC(2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine
SMILESC=C/C=C(\C=C/CNC)C(CCCCC)C(C)(C)C(/C(C=C)=C/C(C)CCN(C)C)C(C)N
InChIInChI=1S/C30H55N3/c1-11-14-15-19-28(27(17-12-2)18-16-21-32-8)30(6,7)29(25(5)31)26(13-3)23-24(4)20-22-33(9)10/h12-13,16-18,23-25,28-29,32H,2-3,11,14-15,19-22,31H2,1,4-10H3/b18-16-,26-23+,27-17+
InChIKeyLACHUPVWBRVCFE-DPCALXPBSA-N
MW457.79 g/mol
LogP6.76
Rot. Bonds18

About (2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine

(2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine (PubChem CID 135244010) has the molecular formula C30H55N3 and a molecular weight of 457.79 g/mol. Its IUPAC name is (2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine.

Molecular Properties

Compound Name(2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine
PubChem CID135244010
Molecular FormulaC30H55N3
Molecular Weight457.79 g/mol
Exact Mass457.44
IUPAC Name(2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine
SMILESC=C/C=C(\C=C/CNC)C(CCCCC)C(C)(C)C(/C(C=C)=C/C(C)CCN(C)C)C(C)N
InChIInChI=1S/C30H55N3/c1-11-14-15-19-28(27(17-12-2)18-16-21-32-8)30(6,7)29(25(5)31)26(13-3)23-24(4)20-22-33(9)10/h12-13,16-18,23-25,28-29,32H,2-3,11,14-15,19-22,31H2,1,4-10H3/b18-16-,26-23+,27-17+
InChIKeyLACHUPVWBRVCFE-DPCALXPBSA-N
XLogP6.76
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.79
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine?
The IUPAC name of (2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine (CID 135244010) is (2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine.
What is the SMILES notation for (2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine?
The canonical SMILES for (2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine is C=C/C=C(\C=C/CNC)C(CCCCC)C(C)(C)C(/C(C=C)=C/C(C)CCN(C)C)C(C)N.
What is the InChIKey of (2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine?
The InChIKey is LACHUPVWBRVCFE-DPCALXPBSA-N. The full InChI is InChI=1S/C30H55N3/c1-11-14-15-19-28(27(17-12-2)18-16-21-32-8)30(6,7)29(25(5)31)26(13-3)23-24(4)20-22-33(9)10/h12-13,16-18,23-25,28-29,32H,2-3,11,14-15,19-22,31H2,1,4-10H3/b18-16-,26-23+,27-17+.
What are the key properties of (2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine?
(2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine has a molecular weight of 457.79 g/mol, XLogP of 6.76, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,8E)-7-(1-aminoethyl)-8-ethenyl-N,N',N',6,6,10-hexamethyl-5-pentyl-4-prop-2-enylidenedodeca-2,8-diene-1,12-diamine is sourced from PubChem (CID 135244010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).