10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium

C46H50N6O2+2 — CID 3119

IUPAC10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium
SMILESCOc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1
InChIInChI=1S/C46H48N6O2/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3/p+2
InChIKeyNHUWXMNVGMRODJ-UHFFFAOYSA-P
MW718.95 g/mol
LogP7.98
Rot. Bonds9

About 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium

10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium (PubChem CID 3119) has the molecular formula C46H50N6O2+2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium.

Molecular Properties

Compound Name10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium
PubChem CID3119
Molecular FormulaC46H50N6O2+2
Molecular Weight718.95 g/mol
Exact Mass718.40
IUPAC Name10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium
SMILESCOc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1
InChIInChI=1S/C46H48N6O2/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3/p+2
InChIKeyNHUWXMNVGMRODJ-UHFFFAOYSA-P
XLogP7.98
TPSA64.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.95
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium?
The IUPAC name of 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium (CID 3119) is 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium.
What is the SMILES notation for 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium?
The canonical SMILES for 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium is COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.
What is the InChIKey of 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium?
The InChIKey is NHUWXMNVGMRODJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H48N6O2/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3/p+2.
What are the key properties of 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium?
10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium has a molecular weight of 718.95 g/mol, XLogP of 7.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium is sourced from PubChem (CID 3119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).