3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium

C24H38ClN5O+2 — CID 143820288

IUPAC3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
SMILESCC1=C/C(=N\c2ccc(N(CCC[NH+](C)C)CCC[N+](C)(C)C)cc2)C(N)=C(Cl)C1=O
InChIInChI=1S/C24H36ClN5O/c1-18-17-21(23(26)22(25)24(18)31)27-19-9-11-20(12-10-19)29(14-7-13-28(2)3)15-8-16-30(4,5)6/h9-12,17H,7-8,13-16H2,1-6H3,(H-,26,31)/p+2/b27-21+
InChIKeyDAVPBNGNLRUKKW-SZXQPVLSSA-P
MW448.06 g/mol
LogP2.13
Rot. Bonds10

About 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium

3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (PubChem CID 143820288) has the molecular formula C24H38ClN5O+2 and a molecular weight of 448.06 g/mol. Its IUPAC name is 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
PubChem CID143820288
Molecular FormulaC24H38ClN5O+2
Molecular Weight448.06 g/mol
Exact Mass447.28
IUPAC Name3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
SMILESCC1=C/C(=N\c2ccc(N(CCC[NH+](C)C)CCC[N+](C)(C)C)cc2)C(N)=C(Cl)C1=O
InChIInChI=1S/C24H36ClN5O/c1-18-17-21(23(26)22(25)24(18)31)27-19-9-11-20(12-10-19)29(14-7-13-28(2)3)15-8-16-30(4,5)6/h9-12,17H,7-8,13-16H2,1-6H3,(H-,26,31)/p+2/b27-21+
InChIKeyDAVPBNGNLRUKKW-SZXQPVLSSA-P
XLogP2.13
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.06
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium with MolForge

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Related Compounds

3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
CID 143820234
3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
CID 58150882
3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride
CID 70008804
3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 14670382
3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride
CID 162307904
3-amino-2-chloro-4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
CID 59561364
6-[4-[2-[4-[2-[4-[2-[4-[bis[6-(trimethylazaniumyl)hexyl]amino]phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-N-[6-(trimethylazaniumyl)hexyl]anilino]hexyl-trimethylazanium
CID 123622765
8-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis[8-(trimethylazaniumyl)octyl]amino]phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-N-[8-(trimethylazaniumyl)octyl]anilino]octyl-trimethylazanium
CID 102143054
3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
CID 59146689
N-[6-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-4-chloro-3-oxocyclohexa-1,4-dien-1-yl]acetamide
CID 54163686
4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide
CID 58876656
3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;3-amino-4-[4-(dimethylamino)-2-methoxyphenyl]imino-2,6-dimethylcyclohexa-2,5-dien-1-one;5-amino-4-[4-(dimethylamino)-2-methoxyphenyl]imino-2-methylcyclohexa-2,5-dien-1-one;N-[2-[4-[(2-amino-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-ethyl-3-methylanilino]ethyl]methanesulfonamide;N-[6-[3-chloro-4-(dimethylamino)phenyl]imino-2,4-dimethyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide;N-[6-[3-chloro-4-(ethylamino)phenyl]imino-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]acetamide;4-[3-chloro-4-(methylamino)phenyl]imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 161399447

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
The IUPAC name of 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (CID 143820288) is 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
The canonical SMILES for 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is CC1=C/C(=N\c2ccc(N(CCC[NH+](C)C)CCC[N+](C)(C)C)cc2)C(N)=C(Cl)C1=O.
What is the InChIKey of 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
The InChIKey is DAVPBNGNLRUKKW-SZXQPVLSSA-P. The full InChI is InChI=1S/C24H36ClN5O/c1-18-17-21(23(26)22(25)24(18)31)27-19-9-11-20(12-10-19)29(14-7-13-28(2)3)15-8-16-30(4,5)6/h9-12,17H,7-8,13-16H2,1-6H3,(H-,26,31)/p+2/b27-21+.
What are the key properties of 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium has a molecular weight of 448.06 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is sourced from PubChem (CID 143820288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).