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

C48H54N6O2+2 — CID 15921314

IUPAC10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium
SMILESCOc1ccc2c(c1)c1c3cc[n+](CCN4CCC(C5CCN(CC[n+]6ccc7c(ccc8c7c7cc(OC)ccc7n8C)c6)CC5)CC4)cc3ccc1n2C
InChIInChI=1S/C48H54N6O2/c1-49-43-11-7-37(55-3)29-41(43)47-39-17-23-53(31-35(39)5-9-45(47)49)27-25-51-19-13-33(14-20-51)34-15-21-52(22-16-34)26-28-54-24-18-40-36(32-54)6-10-46-48(40)42-30-38(56-4)8-12-44(42)50(46)2/h5-12,17-18,23-24,29-34H,13-16,19-22,25-28H2,1-4H3/q+2
InChIKeySMJXWOBBYOBJST-UHFFFAOYSA-N
MW747.00 g/mol
LogP8.00
Rot. Bonds9

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

10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium (PubChem CID 15921314) has the molecular formula C48H54N6O2+2 and a molecular weight of 747.00 g/mol. Its IUPAC name is 10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium.

Molecular Properties

Compound Name10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium
PubChem CID15921314
Molecular FormulaC48H54N6O2+2
Molecular Weight747.00 g/mol
Exact Mass746.43
IUPAC Name10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium
SMILESCOc1ccc2c(c1)c1c3cc[n+](CCN4CCC(C5CCN(CC[n+]6ccc7c(ccc8c7c7cc(OC)ccc7n8C)c6)CC5)CC4)cc3ccc1n2C
InChIInChI=1S/C48H54N6O2/c1-49-43-11-7-37(55-3)29-41(43)47-39-17-23-53(31-35(39)5-9-45(47)49)27-25-51-19-13-33(14-20-51)34-15-21-52(22-16-34)26-28-54-24-18-40-36(32-54)6-10-46-48(40)42-30-38(56-4)8-12-44(42)50(46)2/h5-12,17-18,23-24,29-34H,13-16,19-22,25-28H2,1-4H3/q+2
InChIKeySMJXWOBBYOBJST-UHFFFAOYSA-N
XLogP8.00
TPSA42.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.00
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium?
The IUPAC name of 10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium (CID 15921314) is 10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium.
What is the SMILES notation for 10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium?
The canonical SMILES for 10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium is COc1ccc2c(c1)c1c3cc[n+](CCN4CCC(C5CCN(CC[n+]6ccc7c(ccc8c7c7cc(OC)ccc7n8C)c6)CC5)CC4)cc3ccc1n2C.
What is the InChIKey of 10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium?
The InChIKey is SMJXWOBBYOBJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N6O2/c1-49-43-11-7-37(55-3)29-41(43)47-39-17-23-53(31-35(39)5-9-45(47)49)27-25-51-19-13-33(14-20-51)34-15-21-52(22-16-34)26-28-54-24-18-40-36(32-54)6-10-46-48(40)42-30-38(56-4)8-12-44(42)50(46)2/h5-12,17-18,23-24,29-34H,13-16,19-22,25-28H2,1-4H3/q+2.
What are the key properties of 10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium?
10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium has a molecular weight of 747.00 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[3,4-c]carbazol-3-ium is sourced from PubChem (CID 15921314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).