[4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium

C46H54N10+2 — CID 145240828

IUPAC[4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium
SMILESCC1=C/C(=N/c2cc(N)c(N)cc2[NH2+]c2ccccc2)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+2/b54-33+
InChIKeyPPBZJBQYHDSPEE-XMQVLGHISA-P
MW747.01 g/mol
LogP8.18
Rot. Bonds15

About [4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium

[4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium (PubChem CID 145240828) has the molecular formula C46H54N10+2 and a molecular weight of 747.01 g/mol. Its IUPAC name is [4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium.

Molecular Properties

Compound Name[4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium
PubChem CID145240828
Molecular FormulaC46H54N10+2
Molecular Weight747.01 g/mol
Exact Mass746.45
IUPAC Name[4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium
SMILESCC1=C/C(=N/c2cc(N)c(N)cc2[NH2+]c2ccccc2)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+2/b54-33+
InChIKeyPPBZJBQYHDSPEE-XMQVLGHISA-P
XLogP8.18
TPSA173.88 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.01
LogP ≤ 58.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 [4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium?
The IUPAC name of [4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium (CID 145240828) is [4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium.
What is the SMILES notation for [4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium?
The canonical SMILES for [4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium is CC1=C/C(=N/c2cc(N)c(N)cc2[NH2+]c2ccccc2)CC=C1NCCCCCCCCNc1cc2c(cc1C)nc1cc(N)c(N)cc1[n+]2-c1ccccc1.
What is the InChIKey of [4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium?
The InChIKey is PPBZJBQYHDSPEE-XMQVLGHISA-P. 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+2/b54-33+.
What are the key properties of [4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium?
[4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium has a molecular weight of 747.01 g/mol, XLogP of 8.18, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium is sourced from PubChem (CID 145240828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).