10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium]

C30H32N+ — CID 58321081

IUPAC10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium]
SMILESCc1cc2ccccc2c2c1C[N+]1(CCCCCC1)Cc1c(C)cc3ccccc3c1-2
InChIInChI=1S/C30H32N/c1-21-17-23-11-5-7-13-25(23)29-27(21)19-31(15-9-3-4-10-16-31)20-28-22(2)18-24-12-6-8-14-26(24)30(28)29/h5-8,11-14,17-18H,3-4,9-10,15-16,19-20H2,1-2H3/q+1
InChIKeyDGOCRDYYTJVJLP-UHFFFAOYSA-N
MW406.59 g/mol
LogP7.68
Rot. Bonds

About 10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium]

10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium] (PubChem CID 58321081) has the molecular formula C30H32N+ and a molecular weight of 406.59 g/mol. Its IUPAC name is 10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium].

Molecular Properties

Compound Name10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium]
PubChem CID58321081
Molecular FormulaC30H32N+
Molecular Weight406.59 g/mol
Exact Mass406.25
IUPAC Name10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium]
SMILESCc1cc2ccccc2c2c1C[N+]1(CCCCCC1)Cc1c(C)cc3ccccc3c1-2
InChIInChI=1S/C30H32N/c1-21-17-23-11-5-7-13-25(23)29-27(21)19-31(15-9-3-4-10-16-31)20-28-22(2)18-24-12-6-8-14-26(24)30(28)29/h5-8,11-14,17-18H,3-4,9-10,15-16,19-20H2,1-2H3/q+1
InChIKeyDGOCRDYYTJVJLP-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium]?
The IUPAC name of 10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium] (CID 58321081) is 10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium].
What is the SMILES notation for 10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium]?
The canonical SMILES for 10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium] is Cc1cc2ccccc2c2c1C[N+]1(CCCCCC1)Cc1c(C)cc3ccccc3c1-2.
What is the InChIKey of 10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium]?
The InChIKey is DGOCRDYYTJVJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N/c1-21-17-23-11-5-7-13-25(23)29-27(21)19-31(15-9-3-4-10-16-31)20-28-22(2)18-24-12-6-8-14-26(24)30(28)29/h5-8,11-14,17-18H,3-4,9-10,15-16,19-20H2,1-2H3/q+1.
What are the key properties of 10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium]?
10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium] has a molecular weight of 406.59 g/mol, XLogP of 7.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium] is sourced from PubChem (CID 58321081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).