7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine

C46H53N10+ — CID 145240829

IUPAC7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine
SMILESCC1=C/C(=N/c2cc(N)c(N)cc2Nc2ccccc2)CC=C1NCCCCCCCCNc1cc2c(cc1C)nc1cc(N)c(N)cc1[n+]2-c1ccccc1
InChIInChI=1S/C46H52N10/c1-30-23-33(54-42-26-36(48)35(47)25-41(42)53-32-15-9-7-10-16-32)19-20-39(30)51-21-13-5-3-4-6-14-22-52-40-29-46-43(24-31(40)2)55-44-27-37(49)38(50)28-45(44)56(46)34-17-11-8-12-18-34/h7-12,15-18,20,23-29,51H,3-6,13-14,19,21-22H2,1-2H3,(H9,47,48,49,50,52,53,55)/p+1/b54-33+
InChIKeyPPBZJBQYHDSPEE-XMQVLGHISA-O
MW746.00 g/mol
LogP9.39
Rot. Bonds15

About 7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine

7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine (PubChem CID 145240829) has the molecular formula C46H53N10+ and a molecular weight of 746.00 g/mol. Its IUPAC name is 7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine.

Molecular Properties

Compound Name7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine
PubChem CID145240829
Molecular FormulaC46H53N10+
Molecular Weight746.00 g/mol
Exact Mass745.44
IUPAC Name7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine
SMILESCC1=C/C(=N/c2cc(N)c(N)cc2Nc2ccccc2)CC=C1NCCCCCCCCNc1cc2c(cc1C)nc1cc(N)c(N)cc1[n+]2-c1ccccc1
InChIInChI=1S/C46H52N10/c1-30-23-33(54-42-26-36(48)35(47)25-41(42)53-32-15-9-7-10-16-32)19-20-39(30)51-21-13-5-3-4-6-14-22-52-40-29-46-43(24-31(40)2)55-44-27-37(49)38(50)28-45(44)56(46)34-17-11-8-12-18-34/h7-12,15-18,20,23-29,51H,3-6,13-14,19,21-22H2,1-2H3,(H9,47,48,49,50,52,53,55)/p+1/b54-33+
InChIKeyPPBZJBQYHDSPEE-XMQVLGHISA-O
XLogP9.39
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.00
LogP ≤ 59.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine?
The IUPAC name of 7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine (CID 145240829) is 7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine.
What is the SMILES notation for 7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine?
The canonical SMILES for 7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine is CC1=C/C(=N/c2cc(N)c(N)cc2Nc2ccccc2)CC=C1NCCCCCCCCNc1cc2c(cc1C)nc1cc(N)c(N)cc1[n+]2-c1ccccc1.
What is the InChIKey of 7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine?
The InChIKey is PPBZJBQYHDSPEE-XMQVLGHISA-O. The full InChI is InChI=1S/C46H52N10/c1-30-23-33(54-42-26-36(48)35(47)25-41(42)53-32-15-9-7-10-16-32)19-20-39(30)51-21-13-5-3-4-6-14-22-52-40-29-46-43(24-31(40)2)55-44-27-37(49)38(50)28-45(44)56(46)34-17-11-8-12-18-34/h7-12,15-18,20,23-29,51H,3-6,13-14,19,21-22H2,1-2H3,(H9,47,48,49,50,52,53,55)/p+1/b54-33+.
What are the key properties of 7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine?
7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine has a molecular weight of 746.00 g/mol, XLogP of 9.39, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine is sourced from PubChem (CID 145240829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).