N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine

C42H46N6O2+2 — CID 3359

IUPACN,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine
SMILESCOc1ccc2[nH]c3ccc4cc[n+](CCNCCCCCCNCC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1
InChIInChI=1S/C42H44N6O2/c1-49-31-9-13-37-33(25-31)41-35-27-47(21-15-29(35)7-11-39(41)45-37)23-19-43-17-5-3-4-6-18-44-20-24-48-22-16-30-8-12-40-42(36(30)28-48)34-26-32(50-2)10-14-38(34)46-40/h7-16,21-22,25-28,43-44H,3-6,17-20,23-24H2,1-2H3/p+2
InChIKeyVJZICIMRPZDSEJ-UHFFFAOYSA-P
MW666.87 g/mol
LogP7.29
Rot. Bonds15

About N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine

N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine (PubChem CID 3359) has the molecular formula C42H46N6O2+2 and a molecular weight of 666.87 g/mol. Its IUPAC name is N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine
PubChem CID3359
Molecular FormulaC42H46N6O2+2
Molecular Weight666.87 g/mol
Exact Mass666.37
IUPAC NameN,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine
SMILESCOc1ccc2[nH]c3ccc4cc[n+](CCNCCCCCCNCC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1
InChIInChI=1S/C42H44N6O2/c1-49-31-9-13-37-33(25-31)41-35-27-47(21-15-29(35)7-11-39(41)45-37)23-19-43-17-5-3-4-6-18-44-20-24-48-22-16-30-8-12-40-42(36(30)28-48)34-26-32(50-2)10-14-38(34)46-40/h7-16,21-22,25-28,43-44H,3-6,17-20,23-24H2,1-2H3/p+2
InChIKeyVJZICIMRPZDSEJ-UHFFFAOYSA-P
XLogP7.29
TPSA81.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine?
The IUPAC name of N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine (CID 3359) is N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine?
The canonical SMILES for N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine is COc1ccc2[nH]c3ccc4cc[n+](CCNCCCCCCNCC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1.
What is the InChIKey of N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine?
The InChIKey is VJZICIMRPZDSEJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H44N6O2/c1-49-31-9-13-37-33(25-31)41-35-27-47(21-15-29(35)7-11-39(41)45-37)23-19-43-17-5-3-4-6-18-44-20-24-48-22-16-30-8-12-40-42(36(30)28-48)34-26-32(50-2)10-14-38(34)46-40/h7-16,21-22,25-28,43-44H,3-6,17-20,23-24H2,1-2H3/p+2.
What are the key properties of N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine?
N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine has a molecular weight of 666.87 g/mol, XLogP of 7.29, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexane-1,6-diamine is sourced from PubChem (CID 3359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).