(3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine

C29H49N3 — CID 138511090

IUPAC(3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine
SMILESC=C(C)NC1=NC=C/C1=C(/CC)CCC(CCCC)/C(N/C=C(\C)C(C)CC)=C(/C)CC
InChIInChI=1S/C29H49N3/c1-10-14-15-26(28(23(8)12-3)31-20-24(9)22(7)11-2)17-16-25(13-4)27-18-19-30-29(27)32-21(5)6/h18-20,22,26,31H,5,10-17H2,1-4,6-9H3,(H,30,32)/b24-20+,27-25+,28-23+
InChIKeyDRQXHUUNAREFNF-IROCZXJYSA-N
MW439.73 g/mol
LogP8.55
Rot. Bonds14

About (3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine

(3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine (PubChem CID 138511090) has the molecular formula C29H49N3 and a molecular weight of 439.73 g/mol. Its IUPAC name is (3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine.

Molecular Properties

Compound Name(3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine
PubChem CID138511090
Molecular FormulaC29H49N3
Molecular Weight439.73 g/mol
Exact Mass439.39
IUPAC Name(3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine
SMILESC=C(C)NC1=NC=C/C1=C(/CC)CCC(CCCC)/C(N/C=C(\C)C(C)CC)=C(/C)CC
InChIInChI=1S/C29H49N3/c1-10-14-15-26(28(23(8)12-3)31-20-24(9)22(7)11-2)17-16-25(13-4)27-18-19-30-29(27)32-21(5)6/h18-20,22,26,31H,5,10-17H2,1-4,6-9H3,(H,30,32)/b24-20+,27-25+,28-23+
InChIKeyDRQXHUUNAREFNF-IROCZXJYSA-N
XLogP8.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine?
The IUPAC name of (3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine (CID 138511090) is (3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine.
What is the SMILES notation for (3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine?
The canonical SMILES for (3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine is C=C(C)NC1=NC=C/C1=C(/CC)CCC(CCCC)/C(N/C=C(\C)C(C)CC)=C(/C)CC.
What is the InChIKey of (3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine?
The InChIKey is DRQXHUUNAREFNF-IROCZXJYSA-N. The full InChI is InChI=1S/C29H49N3/c1-10-14-15-26(28(23(8)12-3)31-20-24(9)22(7)11-2)17-16-25(13-4)27-18-19-30-29(27)32-21(5)6/h18-20,22,26,31H,5,10-17H2,1-4,6-9H3,(H,30,32)/b24-20+,27-25+,28-23+.
What are the key properties of (3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine?
(3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine has a molecular weight of 439.73 g/mol, XLogP of 8.55, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine is sourced from PubChem (CID 138511090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).