N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine

C17H20N6S — CID 21220779

IUPACN'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1ccc2c3c(nn2CCN)-c2cccnc2Sc13
InChIInChI=1S/C17H20N6S/c1-19-8-9-20-12-4-5-13-14-15(22-23(13)10-6-18)11-3-2-7-21-17(11)24-16(12)14/h2-5,7,19-20H,6,8-10,18H2,1H3
InChIKeyVEJYGHSCRXITTR-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.15
Rot. Bonds6

About N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine

N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine (PubChem CID 21220779) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine
PubChem CID21220779
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC NameN'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1ccc2c3c(nn2CCN)-c2cccnc2Sc13
InChIInChI=1S/C17H20N6S/c1-19-8-9-20-12-4-5-13-14-15(22-23(13)10-6-18)11-3-2-7-21-17(11)24-16(12)14/h2-5,7,19-20H,6,8-10,18H2,1H3
InChIKeyVEJYGHSCRXITTR-UHFFFAOYSA-N
XLogP2.15
TPSA80.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine (CID 21220779) is N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine is CNCCNc1ccc2c3c(nn2CCN)-c2cccnc2Sc13.
What is the InChIKey of N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine?
The InChIKey is VEJYGHSCRXITTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-19-8-9-20-12-4-5-13-14-15(22-23(13)10-6-18)11-3-2-7-21-17(11)24-16(12)14/h2-5,7,19-20H,6,8-10,18H2,1H3.
What are the key properties of N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine?
N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine has a molecular weight of 340.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[14-(2-aminoethyl)-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 21220779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).