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

C48H54N6O2+2 — CID 3058587

IUPAC10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium
SMILESCOc1ccc2c(c1)c1c3c[n+](CCN4CCC(C5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C
InChIInChI=1S/C48H54N6O2/c1-49-43-11-7-37(55-3)29-39(43)47-41-31-53(23-17-35(41)5-9-45(47)49)27-25-51-19-13-33(14-20-51)34-15-21-52(22-16-34)26-28-54-24-18-36-6-10-46-48(42(36)32-54)40-30-38(56-4)8-12-44(40)50(46)2/h5-12,17-18,23-24,29-34H,13-16,19-22,25-28H2,1-4H3/q+2
InChIKeyXBZAHUFBLFQQSC-UHFFFAOYSA-N
MW747.00 g/mol
LogP8.00
Rot. Bonds9

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

10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium (PubChem CID 3058587) has the molecular formula C48H54N6O2+2 and a molecular weight of 747.00 g/mol. Its IUPAC name is 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium.

Molecular Properties

Compound Name10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium
PubChem CID3058587
Molecular FormulaC48H54N6O2+2
Molecular Weight747.00 g/mol
Exact Mass746.43
IUPAC Name10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium
SMILESCOc1ccc2c(c1)c1c3c[n+](CCN4CCC(C5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C
InChIInChI=1S/C48H54N6O2/c1-49-43-11-7-37(55-3)29-39(43)47-41-31-53(23-17-35(41)5-9-45(47)49)27-25-51-19-13-33(14-20-51)34-15-21-52(22-16-34)26-28-54-24-18-36-6-10-46-48(42(36)32-54)40-30-38(56-4)8-12-44(40)50(46)2/h5-12,17-18,23-24,29-34H,13-16,19-22,25-28H2,1-4H3/q+2
InChIKeyXBZAHUFBLFQQSC-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-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium?
The IUPAC name of 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium (CID 3058587) is 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium.
What is the SMILES notation for 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium?
The canonical SMILES for 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium is COc1ccc2c(c1)c1c3c[n+](CCN4CCC(C5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C.
What is the InChIKey of 10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium?
The InChIKey is XBZAHUFBLFQQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N6O2/c1-49-43-11-7-37(55-3)29-39(43)47-41-31-53(23-17-35(41)5-9-45(47)49)27-25-51-19-13-33(14-20-51)34-15-21-52(22-16-34)26-28-54-24-18-36-6-10-46-48(42(36)32-54)40-30-38(56-4)8-12-44(40)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-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium?
10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-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-2-[2-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium is sourced from PubChem (CID 3058587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).