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

C49H58N6O8S2 — CID 14058282

IUPACmethanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium
SMILESCOc1ccc2[nH]c3ccc4cc[n+](CCCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C47H50N6O2.2CH4O3S/c1-54-36-6-10-42-38(28-36)46-40-30-52(24-16-34(40)4-8-44(46)48-42)19-3-18-50-20-12-32(13-21-50)33-14-22-51(23-15-33)26-27-53-25-17-35-5-9-45-47(41(35)31-53)39-29-37(55-2)7-11-43(39)49-45;2*1-5(2,3)4/h4-11,16-17,24-25,28-33H,3,12-15,18-23,26-27H2,1-2H3;2*1H3,(H,2,3,4)
InChIKeyOWCMLLKEUJAGOH-UHFFFAOYSA-N
MW923.17 g/mol
LogP6.69
Rot. Bonds10

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

methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium (PubChem CID 14058282) has the molecular formula C49H58N6O8S2 and a molecular weight of 923.17 g/mol. Its IUPAC name is methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium.

Molecular Properties

Compound Namemethanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium
PubChem CID14058282
Molecular FormulaC49H58N6O8S2
Molecular Weight923.17 g/mol
Exact Mass922.38
IUPAC Namemethanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium
SMILESCOc1ccc2[nH]c3ccc4cc[n+](CCCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C47H50N6O2.2CH4O3S/c1-54-36-6-10-42-38(28-36)46-40-30-52(24-16-34(40)4-8-44(46)48-42)19-3-18-50-20-12-32(13-21-50)33-14-22-51(23-15-33)26-27-53-25-17-35-5-9-45-47(41(35)31-53)39-29-37(55-2)7-11-43(39)49-45;2*1-5(2,3)4/h4-11,16-17,24-25,28-33H,3,12-15,18-23,26-27H2,1-2H3;2*1H3,(H,2,3,4)
InChIKeyOWCMLLKEUJAGOH-UHFFFAOYSA-N
XLogP6.69
TPSA178.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.17
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium?
The IUPAC name of methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium (CID 14058282) is methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium.
What is the SMILES notation for methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium?
The canonical SMILES for methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium is COc1ccc2[nH]c3ccc4cc[n+](CCCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium?
The InChIKey is OWCMLLKEUJAGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N6O2.2CH4O3S/c1-54-36-6-10-42-38(28-36)46-40-30-52(24-16-34(40)4-8-44(46)48-42)19-3-18-50-20-12-32(13-21-50)33-14-22-51(23-15-33)26-27-53-25-17-35-5-9-45-47(41(35)31-53)39-29-37(55-2)7-11-43(39)49-45;2*1-5(2,3)4/h4-11,16-17,24-25,28-33H,3,12-15,18-23,26-27H2,1-2H3;2*1H3,(H,2,3,4).
What are the key properties of methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium?
methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium has a molecular weight of 923.17 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium is sourced from PubChem (CID 14058282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).