(1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine

C21H32N2 — CID 129074564

IUPAC(1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine
SMILESC=C/C=C(\N)N(C)/C(CCC(C)C=C)=C(/CC=C)C(=C)/C=C\C
InChIInChI=1S/C21H32N2/c1-8-12-18(6)19(13-9-2)20(16-15-17(5)11-4)23(7)21(22)14-10-3/h8-12,14,17H,2-4,6,13,15-16,22H2,1,5,7H3/b12-8-,20-19-,21-14+
InChIKeyUSUCWWNLURWSKH-JKBROAIBSA-N
MW312.50 g/mol
LogP5.47
Rot. Bonds11

About (1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine

(1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine (PubChem CID 129074564) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine.

Molecular Properties

Compound Name(1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine
PubChem CID129074564
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name(1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine
SMILESC=C/C=C(\N)N(C)/C(CCC(C)C=C)=C(/CC=C)C(=C)/C=C\C
InChIInChI=1S/C21H32N2/c1-8-12-18(6)19(13-9-2)20(16-15-17(5)11-4)23(7)21(22)14-10-3/h8-12,14,17H,2-4,6,13,15-16,22H2,1,5,7H3/b12-8-,20-19-,21-14+
InChIKeyUSUCWWNLURWSKH-JKBROAIBSA-N
XLogP5.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine?
The IUPAC name of (1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine (CID 129074564) is (1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine.
What is the SMILES notation for (1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine?
The canonical SMILES for (1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine is C=C/C=C(\N)N(C)/C(CCC(C)C=C)=C(/CC=C)C(=C)/C=C\C.
What is the InChIKey of (1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine?
The InChIKey is USUCWWNLURWSKH-JKBROAIBSA-N. The full InChI is InChI=1S/C21H32N2/c1-8-12-18(6)19(13-9-2)20(16-15-17(5)11-4)23(7)21(22)14-10-3/h8-12,14,17H,2-4,6,13,15-16,22H2,1,5,7H3/b12-8-,20-19-,21-14+.
What are the key properties of (1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine?
(1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine has a molecular weight of 312.50 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-N'-methyl-1-N'-[(6Z,9Z)-3-methyl-8-methylidene-7-prop-2-enylundeca-1,6,9-trien-6-yl]buta-1,3-diene-1,1-diamine is sourced from PubChem (CID 129074564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).