[5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium

C68H76N8O2+2 — CID 145240824

IUPAC[5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium
SMILESCC1=C/C(=C/c2cc(C)c(N)cc2[NH2+]c2ccccc2)CC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)cc3cc(C)c(N)cc3[n+]4-c3ccccc3)cc2)cc1
InChIInChI=1S/C68H74N8O2/c1-46-38-55(64(43-60(46)69)75-58-19-11-9-12-20-58)41-50-23-32-62(48(3)37-50)71-33-15-5-7-17-35-73-67(77)53-28-24-51(25-29-53)52-26-30-54(31-27-52)68(78)74-36-18-8-6-16-34-72-63-45-66-57(40-49(63)4)42-56-39-47(2)61(70)44-65(56)76(66)59-21-13-10-14-22-59/h9-14,19-22,24-32,37-45,71,75H,5-8,15-18,23,33-36,69H2,1-4H3,(H4,70,72,73,74,77,78)/p+2/b50-41+
InChIKeyRRAADPFCSKLISN-HEEGGEDNSA-P
MW1037.41 g/mol
LogP13.15
Rot. Bonds23

About [5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium

[5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium (PubChem CID 145240824) has the molecular formula C68H76N8O2+2 and a molecular weight of 1037.41 g/mol. Its IUPAC name is [5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium.

Molecular Properties

Compound Name[5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium
PubChem CID145240824
Molecular FormulaC68H76N8O2+2
Molecular Weight1037.41 g/mol
Exact Mass1036.61
IUPAC Name[5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium
SMILESCC1=C/C(=C/c2cc(C)c(N)cc2[NH2+]c2ccccc2)CC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)cc3cc(C)c(N)cc3[n+]4-c3ccccc3)cc2)cc1
InChIInChI=1S/C68H74N8O2/c1-46-38-55(64(43-60(46)69)75-58-19-11-9-12-20-58)41-50-23-32-62(48(3)37-50)71-33-15-5-7-17-35-73-67(77)53-28-24-51(25-29-53)52-26-30-54(31-27-52)68(78)74-36-18-8-6-16-34-72-63-45-66-57(40-49(63)4)42-56-39-47(2)61(70)44-65(56)76(66)59-21-13-10-14-22-59/h9-14,19-22,24-32,37-45,71,75H,5-8,15-18,23,33-36,69H2,1-4H3,(H4,70,72,73,74,77,78)/p+2/b50-41+
InChIKeyRRAADPFCSKLISN-HEEGGEDNSA-P
XLogP13.15
TPSA154.79 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.41
LogP ≤ 513.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium?
The IUPAC name of [5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium (CID 145240824) is [5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium.
What is the SMILES notation for [5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium?
The canonical SMILES for [5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium is CC1=C/C(=C/c2cc(C)c(N)cc2[NH2+]c2ccccc2)CC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)cc3cc(C)c(N)cc3[n+]4-c3ccccc3)cc2)cc1.
What is the InChIKey of [5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium?
The InChIKey is RRAADPFCSKLISN-HEEGGEDNSA-P. The full InChI is InChI=1S/C68H74N8O2/c1-46-38-55(64(43-60(46)69)75-58-19-11-9-12-20-58)41-50-23-32-62(48(3)37-50)71-33-15-5-7-17-35-73-67(77)53-28-24-51(25-29-53)52-26-30-54(31-27-52)68(78)74-36-18-8-6-16-34-72-63-45-66-57(40-49(63)4)42-56-39-47(2)61(70)44-65(56)76(66)59-21-13-10-14-22-59/h9-14,19-22,24-32,37-45,71,75H,5-8,15-18,23,33-36,69H2,1-4H3,(H4,70,72,73,74,77,78)/p+2/b50-41+.
What are the key properties of [5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium?
[5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium has a molecular weight of 1037.41 g/mol, XLogP of 13.15, 23 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium is sourced from PubChem (CID 145240824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).