6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine

C28H32N2S — CID 126613999

IUPAC6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine
SMILESCCCCCCCCNc1cc2cc3ccc4cc5cc(C)sc5cc4c3cc2n1C
InChIInChI=1S/C28H32N2S/c1-4-5-6-7-8-9-12-29-28-16-22-14-20-10-11-21-15-23-13-19(2)31-27(23)18-25(21)24(20)17-26(22)30(28)3/h10-11,13-18,29H,4-9,12H2,1-3H3
InChIKeyKZGNPAOKTCQXBU-UHFFFAOYSA-N
MW428.65 g/mol
LogP8.78
Rot. Bonds8

About 6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine

6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine (PubChem CID 126613999) has the molecular formula C28H32N2S and a molecular weight of 428.65 g/mol. Its IUPAC name is 6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine.

Molecular Properties

Compound Name6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine
PubChem CID126613999
Molecular FormulaC28H32N2S
Molecular Weight428.65 g/mol
Exact Mass428.23
IUPAC Name6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine
SMILESCCCCCCCCNc1cc2cc3ccc4cc5cc(C)sc5cc4c3cc2n1C
InChIInChI=1S/C28H32N2S/c1-4-5-6-7-8-9-12-29-28-16-22-14-20-10-11-21-15-23-13-19(2)31-27(23)18-25(21)24(20)17-26(22)30(28)3/h10-11,13-18,29H,4-9,12H2,1-3H3
InChIKeyKZGNPAOKTCQXBU-UHFFFAOYSA-N
XLogP8.78
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine?
The IUPAC name of 6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine (CID 126613999) is 6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine.
What is the SMILES notation for 6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine?
The canonical SMILES for 6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine is CCCCCCCCNc1cc2cc3ccc4cc5cc(C)sc5cc4c3cc2n1C.
What is the InChIKey of 6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine?
The InChIKey is KZGNPAOKTCQXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2S/c1-4-5-6-7-8-9-12-29-28-16-22-14-20-10-11-21-15-23-13-19(2)31-27(23)18-25(21)24(20)17-26(22)30(28)3/h10-11,13-18,29H,4-9,12H2,1-3H3.
What are the key properties of 6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine?
6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine has a molecular weight of 428.65 g/mol, XLogP of 8.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine is sourced from PubChem (CID 126613999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).