4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C38H37N6O+ — CID 123693137

IUPAC4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESCc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cncc1N1c2ccccc2N(C)[C@H]1C
InChIInChI=1S/C38H37N6O/c1-22(2)26-13-12-18-31-36(26)37-35(38-42(7)28-15-9-11-17-30(28)44(31)38)24(4)34(21-40-37)45-33-20-39-19-32(23(33)3)43-25(5)41(6)27-14-8-10-16-29(27)43/h8-22,25H,1-7H3/q+1/t25-/m1/s1
InChIKeyUCLBGHBHAOYUCI-RUZDIDTESA-N
MW593.76 g/mol
LogP8.48
Rot. Bonds4

About 4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 123693137) has the molecular formula C38H37N6O+ and a molecular weight of 593.76 g/mol. Its IUPAC name is 4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
PubChem CID123693137
Molecular FormulaC38H37N6O+
Molecular Weight593.76 g/mol
Exact Mass593.30
IUPAC Name4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESCc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cncc1N1c2ccccc2N(C)[C@H]1C
InChIInChI=1S/C38H37N6O/c1-22(2)26-13-12-18-31-36(26)37-35(38-42(7)28-15-9-11-17-30(28)44(31)38)24(4)34(21-40-37)45-33-20-39-19-32(23(33)3)43-25(5)41(6)27-14-8-10-16-29(27)43/h8-22,25H,1-7H3/q+1/t25-/m1/s1
InChIKeyUCLBGHBHAOYUCI-RUZDIDTESA-N
XLogP8.48
TPSA49.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 123693137) is 4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is Cc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cncc1N1c2ccccc2N(C)[C@H]1C.
What is the InChIKey of 4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is UCLBGHBHAOYUCI-RUZDIDTESA-N. The full InChI is InChI=1S/C38H37N6O/c1-22(2)26-13-12-18-31-36(26)37-35(38-42(7)28-15-9-11-17-30(28)44(31)38)24(4)34(21-40-37)45-33-20-39-19-32(23(33)3)43-25(5)41(6)27-14-8-10-16-29(27)43/h8-22,25H,1-7H3/q+1/t25-/m1/s1.
What are the key properties of 4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 593.76 g/mol, XLogP of 8.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 123693137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).