(E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine

C27H45N3 — CID 138465987

IUPAC(E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine
SMILESC=CCC/C(=C\C(C)=C/C=C/NCC(/C=C\C(C)CCC(C)CCCC)=C/N)N=C
InChIInChI=1S/C27H45N3/c1-7-9-12-23(3)15-16-24(4)17-18-26(21-28)22-30-19-11-13-25(5)20-27(29-6)14-10-8-2/h8,11,13,17-21,23-24,30H,2,6-7,9-10,12,14-16,22,28H2,1,3-5H3/b18-17-,19-11+,25-13-,26-21+,27-20+
InChIKeyZHGOQPADNDOVFA-OVNJEZNTSA-N
MW411.68 g/mol
LogP7.23
Rot. Bonds17

About (E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine

(E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine (PubChem CID 138465987) has the molecular formula C27H45N3 and a molecular weight of 411.68 g/mol. Its IUPAC name is (E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine
PubChem CID138465987
Molecular FormulaC27H45N3
Molecular Weight411.68 g/mol
Exact Mass411.36
IUPAC Name(E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine
SMILESC=CCC/C(=C\C(C)=C/C=C/NCC(/C=C\C(C)CCC(C)CCCC)=C/N)N=C
InChIInChI=1S/C27H45N3/c1-7-9-12-23(3)15-16-24(4)17-18-26(21-28)22-30-19-11-13-25(5)20-27(29-6)14-10-8-2/h8,11,13,17-21,23-24,30H,2,6-7,9-10,12,14-16,22,28H2,1,3-5H3/b18-17-,19-11+,25-13-,26-21+,27-20+
InChIKeyZHGOQPADNDOVFA-OVNJEZNTSA-N
XLogP7.23
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine?
The IUPAC name of (E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine (CID 138465987) is (E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine.
What is the SMILES notation for (E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine?
The canonical SMILES for (E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine is C=CCC/C(=C\C(C)=C/C=C/NCC(/C=C\C(C)CCC(C)CCCC)=C/N)N=C.
What is the InChIKey of (E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine?
The InChIKey is ZHGOQPADNDOVFA-OVNJEZNTSA-N. The full InChI is InChI=1S/C27H45N3/c1-7-9-12-23(3)15-16-24(4)17-18-26(21-28)22-30-19-11-13-25(5)20-27(29-6)14-10-8-2/h8,11,13,17-21,23-24,30H,2,6-7,9-10,12,14-16,22,28H2,1,3-5H3/b18-17-,19-11+,25-13-,26-21+,27-20+.
What are the key properties of (E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine?
(E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine has a molecular weight of 411.68 g/mol, XLogP of 7.23, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-3,6-dimethyldec-1-enyl]-N'-[(1E,3Z,5E)-4-methyl-6-(methylideneamino)deca-1,3,5,9-tetraenyl]prop-1-ene-1,3-diamine is sourced from PubChem (CID 138465987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).