N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine

C20H15NS2 — CID 126614110

IUPACN,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
SMILESCNc1ccc2c(c1)sc1cc3c(cc12)sc1cc(C)ccc13
InChIInChI=1S/C20H15NS2/c1-11-3-5-13-15-9-20-16(10-19(15)22-17(13)7-11)14-6-4-12(21-2)8-18(14)23-20/h3-10,21H,1-2H3
InChIKeyGNQYOKPUVBPOQX-UHFFFAOYSA-N
MW333.48 g/mol
LogP6.77
Rot. Bonds1

About N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine

N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine (PubChem CID 126614110) has the molecular formula C20H15NS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine.

Molecular Properties

Compound NameN,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
PubChem CID126614110
Molecular FormulaC20H15NS2
Molecular Weight333.48 g/mol
Exact Mass333.06
IUPAC NameN,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
SMILESCNc1ccc2c(c1)sc1cc3c(cc12)sc1cc(C)ccc13
InChIInChI=1S/C20H15NS2/c1-11-3-5-13-15-9-20-16(10-19(15)22-17(13)7-11)14-6-4-12(21-2)8-18(14)23-20/h3-10,21H,1-2H3
InChIKeyGNQYOKPUVBPOQX-UHFFFAOYSA-N
XLogP6.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine?
The IUPAC name of N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine (CID 126614110) is N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine.
What is the SMILES notation for N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine?
The canonical SMILES for N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine is CNc1ccc2c(c1)sc1cc3c(cc12)sc1cc(C)ccc13.
What is the InChIKey of N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine?
The InChIKey is GNQYOKPUVBPOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NS2/c1-11-3-5-13-15-9-20-16(10-19(15)22-17(13)7-11)14-6-4-12(21-2)8-18(14)23-20/h3-10,21H,1-2H3.
What are the key properties of N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine?
N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine has a molecular weight of 333.48 g/mol, XLogP of 6.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine is sourced from PubChem (CID 126614110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).