2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride

C77H88Br2Cl2N11+ — CID 158105458

IUPAC2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride
SMILESBrCCCCCCCCBr.Cc1cc2nc3cc(C)c(CCCCCCCCCNc4cc5c(cc4C)nc4cc(C)c(N)cc4[n+]5-c4ccccc4)cc3[n+](-c3ccccc3)c2cc1N.Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N.[Cl-].[Cl-]
InChIInChI=1S/C49H51N7.C20H18N4.C8H16Br2.2ClH/c1-32-24-42-46(55(37-19-13-10-14-20-37)47-29-39(50)33(2)25-43(47)53-42)28-36(32)18-12-8-6-5-7-9-17-23-52-41-31-49-45(27-35(41)4)54-44-26-34(3)40(51)30-48(44)56(49)38-21-15-11-16-22-38;1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;9-7-5-3-1-2-4-6-8-10;;/h10-11,13-16,19-22,24-31,50H,5-9,12,17-18,23H2,1-4H3,(H2,51,52);3-11H,1-2H3,(H3,21,22);1-8H2;2*1H/p+1
InChIKeyLCZRNKPTWCBRAO-UHFFFAOYSA-O
MW1398.34 g/mol
LogP12.00
Rot. Bonds21

About 2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride

2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride (PubChem CID 158105458) has the molecular formula C77H88Br2Cl2N11+ and a molecular weight of 1398.34 g/mol. Its IUPAC name is 2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride.

Molecular Properties

Compound Name2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride
PubChem CID158105458
Molecular FormulaC77H88Br2Cl2N11+
Molecular Weight1398.34 g/mol
Exact Mass1394.50
IUPAC Name2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride
SMILESBrCCCCCCCCBr.Cc1cc2nc3cc(C)c(CCCCCCCCCNc4cc5c(cc4C)nc4cc(C)c(N)cc4[n+]5-c4ccccc4)cc3[n+](-c3ccccc3)c2cc1N.Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N.[Cl-].[Cl-]
InChIInChI=1S/C49H51N7.C20H18N4.C8H16Br2.2ClH/c1-32-24-42-46(55(37-19-13-10-14-20-37)47-29-39(50)33(2)25-43(47)53-42)28-36(32)18-12-8-6-5-7-9-17-23-52-41-31-49-45(27-35(41)4)54-44-26-34(3)40(51)30-48(44)56(49)38-21-15-11-16-22-38;1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;9-7-5-3-1-2-4-6-8-10;;/h10-11,13-16,19-22,24-31,50H,5-9,12,17-18,23H2,1-4H3,(H2,51,52);3-11H,1-2H3,(H3,21,22);1-8H2;2*1H/p+1
InChIKeyLCZRNKPTWCBRAO-UHFFFAOYSA-O
XLogP12.00
TPSA166.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.34
LogP ≤ 512.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride?
The IUPAC name of 2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride (CID 158105458) is 2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride.
What is the SMILES notation for 2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride?
The canonical SMILES for 2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride is BrCCCCCCCCBr.Cc1cc2nc3cc(C)c(CCCCCCCCCNc4cc5c(cc4C)nc4cc(C)c(N)cc4[n+]5-c4ccccc4)cc3[n+](-c3ccccc3)c2cc1N.Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N.[Cl-].[Cl-].
What is the InChIKey of 2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride?
The InChIKey is LCZRNKPTWCBRAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H51N7.C20H18N4.C8H16Br2.2ClH/c1-32-24-42-46(55(37-19-13-10-14-20-37)47-29-39(50)33(2)25-43(47)53-42)28-36(32)18-12-8-6-5-7-9-17-23-52-41-31-49-45(27-35(41)4)54-44-26-34(3)40(51)30-48(44)56(49)38-21-15-11-16-22-38;1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;9-7-5-3-1-2-4-6-8-10;;/h10-11,13-16,19-22,24-31,50H,5-9,12,17-18,23H2,1-4H3,(H2,51,52);3-11H,1-2H3,(H3,21,22);1-8H2;2*1H/p+1.
What are the key properties of 2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride?
2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride has a molecular weight of 1398.34 g/mol, XLogP of 12.00, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride is sourced from PubChem (CID 158105458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).