10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine

C48H52N8+2 — CID 126542346

IUPAC10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine
SMILESCc1cc2nc3cc(C)c(N)cc3[n+](-c3ccc(CCCCCCCCc4ccc(-[n+]5c6cc(N)c(C)cc6nc6cc(C)c(N)cc65)cc4)cc3)c2cc1N
InChIInChI=1S/C48H50N8/c1-29-21-41-45(25-37(29)49)55(46-26-38(50)30(2)22-42(46)53-41)35-17-13-33(14-18-35)11-9-7-5-6-8-10-12-34-15-19-36(20-16-34)56-47-27-39(51)31(3)23-43(47)54-44-24-32(4)40(52)28-48(44)56/h13-28H,5-12H2,1-4H3,(H6,49,50,51,52)/p+2
InChIKeyXTQVWAUAQGAFIZ-UHFFFAOYSA-P
MW741.00 g/mol
LogP9.33
Rot. Bonds11

About 10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine

10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine (PubChem CID 126542346) has the molecular formula C48H52N8+2 and a molecular weight of 741.00 g/mol. Its IUPAC name is 10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine.

Molecular Properties

Compound Name10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine
PubChem CID126542346
Molecular FormulaC48H52N8+2
Molecular Weight741.00 g/mol
Exact Mass740.43
IUPAC Name10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine
SMILESCc1cc2nc3cc(C)c(N)cc3[n+](-c3ccc(CCCCCCCCc4ccc(-[n+]5c6cc(N)c(C)cc6nc6cc(C)c(N)cc65)cc4)cc3)c2cc1N
InChIInChI=1S/C48H50N8/c1-29-21-41-45(25-37(29)49)55(46-26-38(50)30(2)22-42(46)53-41)35-17-13-33(14-18-35)11-9-7-5-6-8-10-12-34-15-19-36(20-16-34)56-47-27-39(51)31(3)23-43(47)54-44-24-32(4)40(52)28-48(44)56/h13-28H,5-12H2,1-4H3,(H6,49,50,51,52)/p+2
InChIKeyXTQVWAUAQGAFIZ-UHFFFAOYSA-P
XLogP9.33
TPSA137.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.00
LogP ≤ 59.33
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine?
The IUPAC name of 10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine (CID 126542346) is 10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine.
What is the SMILES notation for 10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine?
The canonical SMILES for 10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine is Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccc(CCCCCCCCc4ccc(-[n+]5c6cc(N)c(C)cc6nc6cc(C)c(N)cc65)cc4)cc3)c2cc1N.
What is the InChIKey of 10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine?
The InChIKey is XTQVWAUAQGAFIZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H50N8/c1-29-21-41-45(25-37(29)49)55(46-26-38(50)30(2)22-42(46)53-41)35-17-13-33(14-18-35)11-9-7-5-6-8-10-12-34-15-19-36(20-16-34)56-47-27-39(51)31(3)23-43(47)54-44-24-32(4)40(52)28-48(44)56/h13-28H,5-12H2,1-4H3,(H6,49,50,51,52)/p+2.
What are the key properties of 10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine?
10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine has a molecular weight of 741.00 g/mol, XLogP of 9.33, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine is sourced from PubChem (CID 126542346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).