N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine

C32H44N4 — CID 142952597

IUPACN'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine
SMILESCC1=CC2=C(NCCCCN/C(C3=C(N)CCCC3)=C3\C=C(C)C=CC3)C3=C(CCCC3)NC2C=C1
InChIInChI=1S/C32H44N4/c1-22-10-9-11-24(20-22)31(25-12-3-5-14-28(25)33)34-18-7-8-19-35-32-26-13-4-6-15-29(26)36-30-17-16-23(2)21-27(30)32/h9-10,16-17,20-21,30,34-36H,3-8,11-15,18-19,33H2,1-2H3/b31-24-
InChIKeyOMVQISNTKDBXKQ-QLTSDVKISA-N
MW484.73 g/mol
LogP6.46
Rot. Bonds8

About N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine

N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine (PubChem CID 142952597) has the molecular formula C32H44N4 and a molecular weight of 484.73 g/mol. Its IUPAC name is N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine
PubChem CID142952597
Molecular FormulaC32H44N4
Molecular Weight484.73 g/mol
Exact Mass484.36
IUPAC NameN'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine
SMILESCC1=CC2=C(NCCCCN/C(C3=C(N)CCCC3)=C3\C=C(C)C=CC3)C3=C(CCCC3)NC2C=C1
InChIInChI=1S/C32H44N4/c1-22-10-9-11-24(20-22)31(25-12-3-5-14-28(25)33)34-18-7-8-19-35-32-26-13-4-6-15-29(26)36-30-17-16-23(2)21-27(30)32/h9-10,16-17,20-21,30,34-36H,3-8,11-15,18-19,33H2,1-2H3/b31-24-
InChIKeyOMVQISNTKDBXKQ-QLTSDVKISA-N
XLogP6.46
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine with MolForge

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Related Compounds

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3-[4-(cyclohexa-1,3-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]-N-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-amine
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2-(4a,8a-Dihydronaphthalen-2-yl)-6-[4-[10-(4-ethyl-2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine
CID 88488207
2-(4a,8a-Dihydronaphthalen-2-yl)-6-[4-[10-(5-methyl-2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine
CID 88488221

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine?
The IUPAC name of N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine (CID 142952597) is N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine?
The canonical SMILES for N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine is CC1=CC2=C(NCCCCN/C(C3=C(N)CCCC3)=C3\C=C(C)C=CC3)C3=C(CCCC3)NC2C=C1.
What is the InChIKey of N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine?
The InChIKey is OMVQISNTKDBXKQ-QLTSDVKISA-N. The full InChI is InChI=1S/C32H44N4/c1-22-10-9-11-24(20-22)31(25-12-3-5-14-28(25)33)34-18-7-8-19-35-32-26-13-4-6-15-29(26)36-30-17-16-23(2)21-27(30)32/h9-10,16-17,20-21,30,34-36H,3-8,11-15,18-19,33H2,1-2H3/b31-24-.
What are the key properties of N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine?
N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine has a molecular weight of 484.73 g/mol, XLogP of 6.46, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(2-aminocyclohexen-1-yl)-(3-methylcyclohexa-2,4-dien-1-ylidene)methyl]-N-(7-methyl-1,2,3,4,10,10a-hexahydroacridin-9-yl)butane-1,4-diamine is sourced from PubChem (CID 142952597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).