(6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine

C29H45N3 — CID 166970843

IUPAC(6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine
SMILESC=CC(=CC(C)C(CCC)CCCN)C(/C=C\C)=C/C(NC(=C)C1=CCC(C)=N1)=C(C)C
InChIInChI=1S/C29H45N3/c1-9-13-26(15-12-18-30)22(6)19-25(11-3)27(14-10-2)20-29(21(4)5)32-24(8)28-17-16-23(7)31-28/h10-11,14,17,19-20,22,26,32H,3,8-9,12-13,15-16,18,30H2,1-2,4-7H3/b14-10-,25-19+,27-20+
InChIKeyVLDANECRUQLFCU-LWOGPLJMSA-N
MW435.70 g/mol
LogP7.54
Rot. Bonds14

About (6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine

(6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine (PubChem CID 166970843) has the molecular formula C29H45N3 and a molecular weight of 435.70 g/mol. Its IUPAC name is (6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine.

Molecular Properties

Compound Name(6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine
PubChem CID166970843
Molecular FormulaC29H45N3
Molecular Weight435.70 g/mol
Exact Mass435.36
IUPAC Name(6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine
SMILESC=CC(=CC(C)C(CCC)CCCN)C(/C=C\C)=C/C(NC(=C)C1=CCC(C)=N1)=C(C)C
InChIInChI=1S/C29H45N3/c1-9-13-26(15-12-18-30)22(6)19-25(11-3)27(14-10-2)20-29(21(4)5)32-24(8)28-17-16-23(7)31-28/h10-11,14,17,19-20,22,26,32H,3,8-9,12-13,15-16,18,30H2,1-2,4-7H3/b14-10-,25-19+,27-20+
InChIKeyVLDANECRUQLFCU-LWOGPLJMSA-N
XLogP7.54
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine?
The IUPAC name of (6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine (CID 166970843) is (6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine.
What is the SMILES notation for (6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine?
The canonical SMILES for (6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine is C=CC(=CC(C)C(CCC)CCCN)C(/C=C\C)=C/C(NC(=C)C1=CCC(C)=N1)=C(C)C.
What is the InChIKey of (6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine?
The InChIKey is VLDANECRUQLFCU-LWOGPLJMSA-N. The full InChI is InChI=1S/C29H45N3/c1-9-13-26(15-12-18-30)22(6)19-25(11-3)27(14-10-2)20-29(21(4)5)32-24(8)28-17-16-23(7)31-28/h10-11,14,17,19-20,22,26,32H,3,8-9,12-13,15-16,18,30H2,1-2,4-7H3/b14-10-,25-19+,27-20+.
What are the key properties of (6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine?
(6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine has a molecular weight of 435.70 g/mol, XLogP of 7.54, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E)-7-ethenyl-5,11-dimethyl-10-N-[1-(2-methyl-3H-pyrrol-5-yl)ethenyl]-8-[(Z)-prop-1-enyl]-4-propyldodeca-6,8,10-triene-1,10-diamine is sourced from PubChem (CID 166970843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).