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

C48H56N6O8S2 — CID 15156601

IUPACmethanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium
SMILESCOc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C46H48N6O2.2CH4O3S/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44;2*1-5(2,3)4/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3;2*1H3,(H,2,3,4)
InChIKeyMMJHHMWONHLFTF-UHFFFAOYSA-N
MW909.14 g/mol
LogP6.30
Rot. Bonds9

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

methanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium (PubChem CID 15156601) has the molecular formula C48H56N6O8S2 and a molecular weight of 909.14 g/mol. Its IUPAC name is methanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium.

Molecular Properties

Compound Namemethanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium
PubChem CID15156601
Molecular FormulaC48H56N6O8S2
Molecular Weight909.14 g/mol
Exact Mass908.36
IUPAC Namemethanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium
SMILESCOc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C46H48N6O2.2CH4O3S/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44;2*1-5(2,3)4/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3;2*1H3,(H,2,3,4)
InChIKeyMMJHHMWONHLFTF-UHFFFAOYSA-N
XLogP6.30
TPSA178.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.14
LogP ≤ 56.30
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-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium?
The IUPAC name of methanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium (CID 15156601) is methanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium.
What is the SMILES notation for methanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium?
The canonical SMILES for methanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium is COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(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-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium?
The InChIKey is MMJHHMWONHLFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6O2.2CH4O3S/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44;2*1-5(2,3)4/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3;2*1H3,(H,2,3,4).
What are the key properties of methanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium?
methanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium has a molecular weight of 909.14 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium is sourced from PubChem (CID 15156601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).