2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine

C31H39N7 — CID 14950950

IUPAC2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NCC3c4ccccc4CCCc4ccccc43)CC2)n1
InChIInChI=1S/C31H39N7/c1-3-18-32-29-35-30(33-19-4-2)37-31(36-29)38-20-16-25(17-21-38)34-22-28-26-14-7-5-10-23(26)12-9-13-24-11-6-8-15-27(24)28/h3-8,10-11,14-15,25,28,34H,1-2,9,12-13,16-22H2,(H2,32,33,35,36,37)
InChIKeyNQOMOISMLLUNBH-UHFFFAOYSA-N
MW509.70 g/mol
LogP4.95
Rot. Bonds10

About 2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 14950950) has the molecular formula C31H39N7 and a molecular weight of 509.70 g/mol. Its IUPAC name is 2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID14950950
Molecular FormulaC31H39N7
Molecular Weight509.70 g/mol
Exact Mass509.33
IUPAC Name2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NCC3c4ccccc4CCCc4ccccc43)CC2)n1
InChIInChI=1S/C31H39N7/c1-3-18-32-29-35-30(33-19-4-2)37-31(36-29)38-20-16-25(17-21-38)34-22-28-26-14-7-5-10-23(26)12-9-13-24-11-6-8-15-27(24)28/h3-8,10-11,14-15,25,28,34H,1-2,9,12-13,16-22H2,(H2,32,33,35,36,37)
InChIKeyNQOMOISMLLUNBH-UHFFFAOYSA-N
XLogP4.95
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine (CID 14950950) is 2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine is C=CCNc1nc(NCC=C)nc(N2CCC(NCC3c4ccccc4CCCc4ccccc43)CC2)n1.
What is the InChIKey of 2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is NQOMOISMLLUNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7/c1-3-18-32-29-35-30(33-19-4-2)37-31(36-29)38-20-16-25(17-21-38)34-22-28-26-14-7-5-10-23(26)12-9-13-24-11-6-8-15-27(24)28/h3-8,10-11,14-15,25,28,34H,1-2,9,12-13,16-22H2,(H2,32,33,35,36,37).
What are the key properties of 2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 509.70 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14950950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).