(1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine

C31H46N2 — CID 143870487

IUPAC(1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine
SMILESC=CC1=C(C/C=C\C)NC(/C=C/C=C/C=C(\C)N(C)/C=C(/C=C\C=C/C)C(C)(C)C)C1(C)C
InChIInChI=1S/C31H46N2/c1-11-14-17-21-26(30(5,6)7)24-33(10)25(4)20-18-16-19-23-29-31(8,9)27(13-3)28(32-29)22-15-12-2/h11-21,23-24,29,32H,3,22H2,1-2,4-10H3/b14-11-,15-12-,18-16+,21-17-,23-19+,25-20+,26-24-
InChIKeyCBYQMFDTHLVQCV-OATQHGJBSA-N
MW446.72 g/mol
LogP8.40
Rot. Bonds10

About (1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine

(1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine (PubChem CID 143870487) has the molecular formula C31H46N2 and a molecular weight of 446.72 g/mol. Its IUPAC name is (1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine
PubChem CID143870487
Molecular FormulaC31H46N2
Molecular Weight446.72 g/mol
Exact Mass446.37
IUPAC Name(1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine
SMILESC=CC1=C(C/C=C\C)NC(/C=C/C=C/C=C(\C)N(C)/C=C(/C=C\C=C/C)C(C)(C)C)C1(C)C
InChIInChI=1S/C31H46N2/c1-11-14-17-21-26(30(5,6)7)24-33(10)25(4)20-18-16-19-23-29-31(8,9)27(13-3)28(32-29)22-15-12-2/h11-21,23-24,29,32H,3,22H2,1-2,4-10H3/b14-11-,15-12-,18-16+,21-17-,23-19+,25-20+,26-24-
InChIKeyCBYQMFDTHLVQCV-OATQHGJBSA-N
XLogP8.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.40
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'}

Analyze (1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine (CID 143870487) is (1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine is C=CC1=C(C/C=C\C)NC(/C=C/C=C/C=C(\C)N(C)/C=C(/C=C\C=C/C)C(C)(C)C)C1(C)C.
What is the InChIKey of (1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine?
The InChIKey is CBYQMFDTHLVQCV-OATQHGJBSA-N. The full InChI is InChI=1S/C31H46N2/c1-11-14-17-21-26(30(5,6)7)24-33(10)25(4)20-18-16-19-23-29-31(8,9)27(13-3)28(32-29)22-15-12-2/h11-21,23-24,29,32H,3,22H2,1-2,4-10H3/b14-11-,15-12-,18-16+,21-17-,23-19+,25-20+,26-24-.
What are the key properties of (1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine?
(1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine has a molecular weight of 446.72 g/mol, XLogP of 8.40, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,5Z)-N-[(2E,4E,6E)-7-[5-[(Z)-but-2-enyl]-4-ethenyl-3,3-dimethyl-1,2-dihydropyrrol-2-yl]hepta-2,4,6-trien-2-yl]-2-tert-butyl-N-methylhepta-1,3,5-trien-1-amine is sourced from PubChem (CID 143870487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).