ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

C27H42N6S — CID 143890051

IUPACethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
SMILESC=C/C=C\CC.CC.CCNC.CNc1nn2c3c(cnc2c1Sc1ccccc1)CNCC3
InChIInChI=1S/C16H17N5S.C6H10.C3H9N.C2H6/c1-17-15-14(22-12-5-3-2-4-6-12)16-19-10-11-9-18-8-7-13(11)21(16)20-15;1-3-5-6-4-2;1-3-4-2;1-2/h2-6,10,18H,7-9H2,1H3,(H,17,20);3,5-6H,1,4H2,2H3;4H,3H2,1-2H3;1-2H3/b;6-5-;;
InChIKeyHLQKLRGUUYZJBF-IMZIEXLQSA-N
MW482.74 g/mol
LogP5.96
Rot. Bonds6

About ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (PubChem CID 143890051) has the molecular formula C27H42N6S and a molecular weight of 482.74 g/mol. Its IUPAC name is ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine.

Molecular Properties

Compound Nameethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
PubChem CID143890051
Molecular FormulaC27H42N6S
Molecular Weight482.74 g/mol
Exact Mass482.32
IUPAC Nameethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
SMILESC=C/C=C\CC.CC.CCNC.CNc1nn2c3c(cnc2c1Sc1ccccc1)CNCC3
InChIInChI=1S/C16H17N5S.C6H10.C3H9N.C2H6/c1-17-15-14(22-12-5-3-2-4-6-12)16-19-10-11-9-18-8-7-13(11)21(16)20-15;1-3-5-6-4-2;1-3-4-2;1-2/h2-6,10,18H,7-9H2,1H3,(H,17,20);3,5-6H,1,4H2,2H3;4H,3H2,1-2H3;1-2H3/b;6-5-;;
InChIKeyHLQKLRGUUYZJBF-IMZIEXLQSA-N
XLogP5.96
TPSA66.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The IUPAC name of ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (CID 143890051) is ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine.
What is the SMILES notation for ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The canonical SMILES for ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is C=C/C=C\CC.CC.CCNC.CNc1nn2c3c(cnc2c1Sc1ccccc1)CNCC3.
What is the InChIKey of ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The InChIKey is HLQKLRGUUYZJBF-IMZIEXLQSA-N. The full InChI is InChI=1S/C16H17N5S.C6H10.C3H9N.C2H6/c1-17-15-14(22-12-5-3-2-4-6-12)16-19-10-11-9-18-8-7-13(11)21(16)20-15;1-3-5-6-4-2;1-3-4-2;1-2/h2-6,10,18H,7-9H2,1H3,(H,17,20);3,5-6H,1,4H2,2H3;4H,3H2,1-2H3;1-2H3/b;6-5-;;.
What are the key properties of ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine has a molecular weight of 482.74 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is sourced from PubChem (CID 143890051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).