4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine

C30H48N6 — CID 67865182

IUPAC4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine
SMILESC=CCC(=C)C(N)(CC=C)N1CN(C(N)(CC=C)C(=C)CC=C)CN(C(N)(CC=C)C(=C)CC=C)C1
InChIInChI=1S/C30H48N6/c1-10-16-25(7)28(31,19-13-4)34-22-35(29(32,20-14-5)26(8)17-11-2)24-36(23-34)30(33,21-15-6)27(9)18-12-3/h10-15H,1-9,16-24,31-33H2
InChIKeyGBYBFTGSWDLHPW-UHFFFAOYSA-N
MW492.76 g/mol
LogP4.87
Rot. Bonds18

About 4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine

4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine (PubChem CID 67865182) has the molecular formula C30H48N6 and a molecular weight of 492.76 g/mol. Its IUPAC name is 4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine.

Molecular Properties

Compound Name4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine
PubChem CID67865182
Molecular FormulaC30H48N6
Molecular Weight492.76 g/mol
Exact Mass492.39
IUPAC Name4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine
SMILESC=CCC(=C)C(N)(CC=C)N1CN(C(N)(CC=C)C(=C)CC=C)CN(C(N)(CC=C)C(=C)CC=C)C1
InChIInChI=1S/C30H48N6/c1-10-16-25(7)28(31,19-13-4)34-22-35(29(32,20-14-5)26(8)17-11-2)24-36(23-34)30(33,21-15-6)27(9)18-12-3/h10-15H,1-9,16-24,31-33H2
InChIKeyGBYBFTGSWDLHPW-UHFFFAOYSA-N
XLogP4.87
TPSA87.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine?
The IUPAC name of 4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine (CID 67865182) is 4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine.
What is the SMILES notation for 4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine?
The canonical SMILES for 4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine is C=CCC(=C)C(N)(CC=C)N1CN(C(N)(CC=C)C(=C)CC=C)CN(C(N)(CC=C)C(=C)CC=C)C1.
What is the InChIKey of 4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine?
The InChIKey is GBYBFTGSWDLHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6/c1-10-16-25(7)28(31,19-13-4)34-22-35(29(32,20-14-5)26(8)17-11-2)24-36(23-34)30(33,21-15-6)27(9)18-12-3/h10-15H,1-9,16-24,31-33H2.
What are the key properties of 4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine?
4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine has a molecular weight of 492.76 g/mol, XLogP of 4.87, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-amine is sourced from PubChem (CID 67865182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).