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 dichloride

C48H54Cl2N6O2 — CID 15921313

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 dichloride
SMILESCOc1ccc2c(c1)c1c3cc[n+](CCN4CCC(C5CCN(CC[n+]6ccc7c(ccc8c7c7cc(OC)ccc7n8C)c6)CC5)CC4)cc3ccc1n2C.[Cl-].[Cl-]
InChIInChI=1S/C48H54N6O2.2ClH/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;2*1H/q+2;;/p-2
InChIKeyITNJYJYAXVGPRT-UHFFFAOYSA-L
MW817.91 g/mol
LogP2.01
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 dichloride

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 dichloride (PubChem CID 15921313) has the molecular formula C48H54Cl2N6O2 and a molecular weight of 817.91 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 dichloride.

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 dichloride
PubChem CID15921313
Molecular FormulaC48H54Cl2N6O2
Molecular Weight817.91 g/mol
Exact Mass816.37
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 dichloride
SMILESCOc1ccc2c(c1)c1c3cc[n+](CCN4CCC(C5CCN(CC[n+]6ccc7c(ccc8c7c7cc(OC)ccc7n8C)c6)CC5)CC4)cc3ccc1n2C.[Cl-].[Cl-]
InChIInChI=1S/C48H54N6O2.2ClH/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;2*1H/q+2;;/p-2
InChIKeyITNJYJYAXVGPRT-UHFFFAOYSA-L
XLogP2.01
TPSA42.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.91
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 dichloride with MolForge

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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 dichloride?
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 dichloride (CID 15921313) 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 dichloride.
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 dichloride?
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 dichloride is COc1ccc2c(c1)c1c3cc[n+](CCN4CCC(C5CCN(CC[n+]6ccc7c(ccc8c7c7cc(OC)ccc7n8C)c6)CC5)CC4)cc3ccc1n2C.[Cl-].[Cl-].
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 dichloride?
The InChIKey is ITNJYJYAXVGPRT-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H54N6O2.2ClH/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;2*1H/q+2;;/p-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 dichloride?
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 dichloride has a molecular weight of 817.91 g/mol, XLogP of 2.01, 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 dichloride is sourced from PubChem (CID 15921313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).