2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine

C33H50N6 — CID 143612992

IUPAC2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine
SMILESC=C/C=C\C(=C/C)CCCCC1=NC(N(C)CCCCCC)=NC(C2=CCC=C(N/C(N)=N/CC)C=C2)C=C1
InChIInChI=1S/C33H50N6/c1-6-10-12-15-26-39(5)33-37-30(20-14-13-18-27(8-3)17-11-7-2)24-25-31(38-33)28-19-16-21-29(23-22-28)36-32(34)35-9-4/h7-8,11,17,19,21-25,31H,2,6,9-10,12-16,18,20,26H2,1,3-5H3,(H3,34,35,36)/b17-11-,27-8+
InChIKeyWJUUNHZUCIENKA-FKHMTROKSA-N
MW530.81 g/mol
LogP7.18
Rot. Bonds15

About 2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine

2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine (PubChem CID 143612992) has the molecular formula C33H50N6 and a molecular weight of 530.81 g/mol. Its IUPAC name is 2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine.

Molecular Properties

Compound Name2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine
PubChem CID143612992
Molecular FormulaC33H50N6
Molecular Weight530.81 g/mol
Exact Mass530.41
IUPAC Name2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine
SMILESC=C/C=C\C(=C/C)CCCCC1=NC(N(C)CCCCCC)=NC(C2=CCC=C(N/C(N)=N/CC)C=C2)C=C1
InChIInChI=1S/C33H50N6/c1-6-10-12-15-26-39(5)33-37-30(20-14-13-18-27(8-3)17-11-7-2)24-25-31(38-33)28-19-16-21-29(23-22-28)36-32(34)35-9-4/h7-8,11,17,19,21-25,31H,2,6,9-10,12-16,18,20,26H2,1,3-5H3,(H3,34,35,36)/b17-11-,27-8+
InChIKeyWJUUNHZUCIENKA-FKHMTROKSA-N
XLogP7.18
TPSA78.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.81
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene
CID 143339127
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane
CID 143346807
3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine
CID 143347242
4-N,4-N-dimethyl-2-N-[(4R)-4-(methylamino)cycloheptyl]-8H-cyclohepta[d]pyrimidine-2,4-diamine
CID 142228432
(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine
CID 143339128
(3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine
CID 143343404
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine
CID 143346808

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine?
The IUPAC name of 2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine (CID 143612992) is 2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine.
What is the SMILES notation for 2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine?
The canonical SMILES for 2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine is C=C/C=C\C(=C/C)CCCCC1=NC(N(C)CCCCCC)=NC(C2=CCC=C(N/C(N)=N/CC)C=C2)C=C1.
What is the InChIKey of 2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine?
The InChIKey is WJUUNHZUCIENKA-FKHMTROKSA-N. The full InChI is InChI=1S/C33H50N6/c1-6-10-12-15-26-39(5)33-37-30(20-14-13-18-27(8-3)17-11-7-2)24-25-31(38-33)28-19-16-21-29(23-22-28)36-32(34)35-9-4/h7-8,11,17,19,21-25,31H,2,6,9-10,12-16,18,20,26H2,1,3-5H3,(H3,34,35,36)/b17-11-,27-8+.
What are the key properties of 2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine?
2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine has a molecular weight of 530.81 g/mol, XLogP of 7.18, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine is sourced from PubChem (CID 143612992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).