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

C49H56N6O2+2 — CID 14058285

IUPAC10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium
SMILESCOc1ccc2c(c1)c1c3c[n+](CCCN4CCC(C5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C
InChIInChI=1S/C49H56N6O2/c1-50-44-12-8-38(56-3)30-40(44)48-42-32-54(26-18-36(42)6-10-46(48)50)21-5-20-52-22-14-34(15-23-52)35-16-24-53(25-17-35)28-29-55-27-19-37-7-11-47-49(43(37)33-55)41-31-39(57-4)9-13-45(41)51(47)2/h6-13,18-19,26-27,30-35H,5,14-17,20-25,28-29H2,1-4H3/q+2
InChIKeyCTVRWAZIYFVGAO-UHFFFAOYSA-N
MW761.03 g/mol
LogP8.39
Rot. Bonds10

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

10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium (PubChem CID 14058285) has the molecular formula C49H56N6O2+2 and a molecular weight of 761.03 g/mol. Its IUPAC name is 10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium.

Molecular Properties

Compound Name10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium
PubChem CID14058285
Molecular FormulaC49H56N6O2+2
Molecular Weight761.03 g/mol
Exact Mass760.45
IUPAC Name10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium
SMILESCOc1ccc2c(c1)c1c3c[n+](CCCN4CCC(C5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C
InChIInChI=1S/C49H56N6O2/c1-50-44-12-8-38(56-3)30-40(44)48-42-32-54(26-18-36(42)6-10-46(48)50)21-5-20-52-22-14-34(15-23-52)35-16-24-53(25-17-35)28-29-55-27-19-37-7-11-47-49(43(37)33-55)41-31-39(57-4)9-13-45(41)51(47)2/h6-13,18-19,26-27,30-35H,5,14-17,20-25,28-29H2,1-4H3/q+2
InChIKeyCTVRWAZIYFVGAO-UHFFFAOYSA-N
XLogP8.39
TPSA42.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.03
LogP ≤ 58.39
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-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium?
The IUPAC name of 10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium (CID 14058285) is 10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium.
What is the SMILES notation for 10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium?
The canonical SMILES for 10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium is COc1ccc2c(c1)c1c3c[n+](CCCN4CCC(C5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C.
What is the InChIKey of 10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium?
The InChIKey is CTVRWAZIYFVGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N6O2/c1-50-44-12-8-38(56-3)30-40(44)48-42-32-54(26-18-36(42)6-10-46(48)50)21-5-20-52-22-14-34(15-23-52)35-16-24-53(25-17-35)28-29-55-27-19-37-7-11-47-49(43(37)33-55)41-31-39(57-4)9-13-45(41)51(47)2/h6-13,18-19,26-27,30-35H,5,14-17,20-25,28-29H2,1-4H3/q+2.
What are the key properties of 10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium?
10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium has a molecular weight of 761.03 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7-methylpyrido[4,3-c]carbazol-2-ium is sourced from PubChem (CID 14058285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).