17-methoxy-16-[(1-propylbenzimidazol-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

C30H28ClN3O4 — CID 134150554

IUPAC17-methoxy-16-[(1-propylbenzimidazol-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
SMILESCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C30H28N3O4.ClH/c1-3-11-33-24-7-5-4-6-23(24)31-29(33)17-35-30-22-16-32-12-10-20-14-27-28(37-18-36-27)15-21(20)25(32)13-19(22)8-9-26(30)34-2;/h4-9,13-16H,3,10-12,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyNWCQFRZWAAZGNW-UHFFFAOYSA-M
MW530.02 g/mol
LogP2.43
Rot. Bonds6

About 17-methoxy-16-[(1-propylbenzimidazol-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-propylbenzimidazol-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 134150554) has the molecular formula C30H28ClN3O4 and a molecular weight of 530.02 g/mol. Its IUPAC name is 17-methoxy-16-[(1-propylbenzimidazol-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-propylbenzimidazol-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 CID134150554
Molecular FormulaC30H28ClN3O4
Molecular Weight530.02 g/mol
Exact Mass529.18
IUPAC Name17-methoxy-16-[(1-propylbenzimidazol-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
SMILESCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
InChIInChI=1S/C30H28N3O4.ClH/c1-3-11-33-24-7-5-4-6-23(24)31-29(33)17-35-30-22-16-32-12-10-20-14-27-28(37-18-36-27)15-21(20)25(32)13-19(22)8-9-26(30)34-2;/h4-9,13-16H,3,10-12,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyNWCQFRZWAAZGNW-UHFFFAOYSA-M
XLogP2.43
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.02
LogP ≤ 52.43
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 17-methoxy-16-[(1-propylbenzimidazol-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-propylbenzimidazol-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 134150554) is 17-methoxy-16-[(1-propylbenzimidazol-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-propylbenzimidazol-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-propylbenzimidazol-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 CCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-].
What is the InChIKey of 17-methoxy-16-[(1-propylbenzimidazol-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 NWCQFRZWAAZGNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28N3O4.ClH/c1-3-11-33-24-7-5-4-6-23(24)31-29(33)17-35-30-22-16-32-12-10-20-14-27-28(37-18-36-27)15-21(20)25(32)13-19(22)8-9-26(30)34-2;/h4-9,13-16H,3,10-12,17-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-[(1-propylbenzimidazol-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-propylbenzimidazol-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 530.02 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-[(1-propylbenzimidazol-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 134150554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).