(E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine

C31H52F2N4 — CID 146292260

IUPAC(E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine
SMILESC=CC(C)(C)CCN(C)C/C(=C\NC)NC(=C)/C(C)=C/CC(C=CC)C(/C=C\N)=C/CCCC(C)(F)F
InChIInChI=1S/C31H52F2N4/c1-10-14-27(28(18-21-34)15-12-13-19-31(7,32)33)17-16-25(3)26(4)36-29(23-35-8)24-37(9)22-20-30(5,6)11-2/h10-11,14-16,18,21,23,27,35-36H,2,4,12-13,17,19-20,22,24,34H2,1,3,5-9H3/b14-10?,21-18-,25-16+,28-15+,29-23+
InChIKeySPPVDKSTLCPEKW-JNFWUCISSA-N
MW518.78 g/mol
LogP7.44
Rot. Bonds19

About (E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine

(E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine (PubChem CID 146292260) has the molecular formula C31H52F2N4 and a molecular weight of 518.78 g/mol. Its IUPAC name is (E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine.

Molecular Properties

Compound Name(E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine
PubChem CID146292260
Molecular FormulaC31H52F2N4
Molecular Weight518.78 g/mol
Exact Mass518.42
IUPAC Name(E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine
SMILESC=CC(C)(C)CCN(C)C/C(=C\NC)NC(=C)/C(C)=C/CC(C=CC)C(/C=C\N)=C/CCCC(C)(F)F
InChIInChI=1S/C31H52F2N4/c1-10-14-27(28(18-21-34)15-12-13-19-31(7,32)33)17-16-25(3)26(4)36-29(23-35-8)24-37(9)22-20-30(5,6)11-2/h10-11,14-16,18,21,23,27,35-36H,2,4,12-13,17,19-20,22,24,34H2,1,3,5-9H3/b14-10?,21-18-,25-16+,28-15+,29-23+
InChIKeySPPVDKSTLCPEKW-JNFWUCISSA-N
XLogP7.44
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine?
The IUPAC name of (E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine (CID 146292260) is (E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine.
What is the SMILES notation for (E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine?
The canonical SMILES for (E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine is C=CC(C)(C)CCN(C)C/C(=C\NC)NC(=C)/C(C)=C/CC(C=CC)C(/C=C\N)=C/CCCC(C)(F)F.
What is the InChIKey of (E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine?
The InChIKey is SPPVDKSTLCPEKW-JNFWUCISSA-N. The full InChI is InChI=1S/C31H52F2N4/c1-10-14-27(28(18-21-34)15-12-13-19-31(7,32)33)17-16-25(3)26(4)36-29(23-35-8)24-37(9)22-20-30(5,6)11-2/h10-11,14-16,18,21,23,27,35-36H,2,4,12-13,17,19-20,22,24,34H2,1,3,5-9H3/b14-10?,21-18-,25-16+,28-15+,29-23+.
What are the key properties of (E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine?
(E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine has a molecular weight of 518.78 g/mol, XLogP of 7.44, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine is sourced from PubChem (CID 146292260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).