2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine

C31H40N8 — CID 14950968

IUPAC2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESC=CCNc1nc(NCC=C)nc(NCCN2CCC(NC3c4ccccc4CCc4ccccc43)CC2)n1
InChIInChI=1S/C31H40N8/c1-3-17-32-29-36-30(33-18-4-2)38-31(37-29)34-19-22-39-20-15-25(16-21-39)35-28-26-11-7-5-9-23(26)13-14-24-10-6-8-12-27(24)28/h3-12,25,28,35H,1-2,13-22H2,(H3,32,33,34,36,37,38)
InChIKeyQYXCOVUNFPACJM-UHFFFAOYSA-N
MW524.72 g/mol
LogP4.42
Rot. Bonds12

About 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 14950968) has the molecular formula C31H40N8 and a molecular weight of 524.72 g/mol. Its IUPAC name is 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID14950968
Molecular FormulaC31H40N8
Molecular Weight524.72 g/mol
Exact Mass524.34
IUPAC Name2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESC=CCNc1nc(NCC=C)nc(NCCN2CCC(NC3c4ccccc4CCc4ccccc43)CC2)n1
InChIInChI=1S/C31H40N8/c1-3-17-32-29-36-30(33-18-4-2)38-31(37-29)34-19-22-39-20-15-25(16-21-39)35-28-26-11-7-5-9-23(26)13-14-24-10-6-8-12-27(24)28/h3-12,25,28,35H,1-2,13-22H2,(H3,32,33,34,36,37,38)
InChIKeyQYXCOVUNFPACJM-UHFFFAOYSA-N
XLogP4.42
TPSA90.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.72
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine (CID 14950968) is 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine is C=CCNc1nc(NCC=C)nc(NCCN2CCC(NC3c4ccccc4CCc4ccccc43)CC2)n1.
What is the InChIKey of 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is QYXCOVUNFPACJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8/c1-3-17-32-29-36-30(33-18-4-2)38-31(37-29)34-19-22-39-20-15-25(16-21-39)35-28-26-11-7-5-9-23(26)13-14-24-10-6-8-12-27(24)28/h3-12,25,28,35H,1-2,13-22H2,(H3,32,33,34,36,37,38).
What are the key properties of 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 524.72 g/mol, XLogP of 4.42, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 14950968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).