17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride

C32H32ClN3O4 — CID 134156956

IUPAC17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
SMILESCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C32H32N3O4.ClH/c1-3-4-7-13-35-26-9-6-5-8-25(26)33-31(35)19-37-32-24-18-34-14-12-22-16-29-30(39-20-38-29)17-23(22)27(34)15-21(24)10-11-28(32)36-2;/h5-6,8-11,15-18H,3-4,7,12-14,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyPDLGDSQAFFKWMY-UHFFFAOYSA-M
MW558.08 g/mol
LogP3.21
Rot. Bonds8

About 17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride

17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride (PubChem CID 134156956) has the molecular formula C32H32ClN3O4 and a molecular weight of 558.08 g/mol. Its IUPAC name is 17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride.

Molecular Properties

Compound Name17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
PubChem CID134156956
Molecular FormulaC32H32ClN3O4
Molecular Weight558.08 g/mol
Exact Mass557.21
IUPAC Name17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
SMILESCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C32H32N3O4.ClH/c1-3-4-7-13-35-26-9-6-5-8-25(26)33-31(35)19-37-32-24-18-34-14-12-22-16-29-30(39-20-38-29)17-23(22)27(34)15-21(24)10-11-28(32)36-2;/h5-6,8-11,15-18H,3-4,7,12-14,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyPDLGDSQAFFKWMY-UHFFFAOYSA-M
XLogP3.21
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.08
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
The IUPAC name of 17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride (CID 134156956) is 17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride.
What is the SMILES notation for 17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
The canonical SMILES for 17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride is CCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-].
What is the InChIKey of 17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
The InChIKey is PDLGDSQAFFKWMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H32N3O4.ClH/c1-3-4-7-13-35-26-9-6-5-8-25(26)33-31(35)19-37-32-24-18-34-14-12-22-16-29-30(39-20-38-29)17-23(22)27(34)15-21(24)10-11-28(32)36-2;/h5-6,8-11,15-18H,3-4,7,12-14,19-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride has a molecular weight of 558.08 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-[(1-pentylbenzimidazol-2-yl)methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride is sourced from PubChem (CID 134156956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).