1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine

C33H54N4 — CID 155070642

IUPAC1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine
SMILESCCCCCC1(C)C=C/C(=C/CC/N=C2\CN(CCC)C(C(C3=CCC(C)C=C3)N(C)C)=CN2C)C1C
InChIInChI=1S/C33H54N4/c1-9-11-12-20-33(5)21-19-28(27(33)4)14-13-22-34-31-25-37(23-10-2)30(24-36(31)8)32(35(6)7)29-17-15-26(3)16-18-29/h14-15,17-19,21,24,26-27,32H,9-13,16,20,22-23,25H2,1-8H3/b28-14-,34-31+
InChIKeyCQZMDWNVSDOCTA-FHTMSCCASA-N
MW506.82 g/mol
LogP7.45
Rot. Bonds12

About 1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine

1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine (PubChem CID 155070642) has the molecular formula C33H54N4 and a molecular weight of 506.82 g/mol. Its IUPAC name is 1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine.

Molecular Properties

Compound Name1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine
PubChem CID155070642
Molecular FormulaC33H54N4
Molecular Weight506.82 g/mol
Exact Mass506.43
IUPAC Name1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine
SMILESCCCCCC1(C)C=C/C(=C/CC/N=C2\CN(CCC)C(C(C3=CCC(C)C=C3)N(C)C)=CN2C)C1C
InChIInChI=1S/C33H54N4/c1-9-11-12-20-33(5)21-19-28(27(33)4)14-13-22-34-31-25-37(23-10-2)30(24-36(31)8)32(35(6)7)29-17-15-26(3)16-18-29/h14-15,17-19,21,24,26-27,32H,9-13,16,20,22-23,25H2,1-8H3/b28-14-,34-31+
InChIKeyCQZMDWNVSDOCTA-FHTMSCCASA-N
XLogP7.45
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine?
The IUPAC name of 1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine (CID 155070642) is 1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine.
What is the SMILES notation for 1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine?
The canonical SMILES for 1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine is CCCCCC1(C)C=C/C(=C/CC/N=C2\CN(CCC)C(C(C3=CCC(C)C=C3)N(C)C)=CN2C)C1C.
What is the InChIKey of 1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine?
The InChIKey is CQZMDWNVSDOCTA-FHTMSCCASA-N. The full InChI is InChI=1S/C33H54N4/c1-9-11-12-20-33(5)21-19-28(27(33)4)14-13-22-34-31-25-37(23-10-2)30(24-36(31)8)32(35(6)7)29-17-15-26(3)16-18-29/h14-15,17-19,21,24,26-27,32H,9-13,16,20,22-23,25H2,1-8H3/b28-14-,34-31+.
What are the key properties of 1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine?
1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine has a molecular weight of 506.82 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine is sourced from PubChem (CID 155070642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).