5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine

C30H54N6 — CID 170100451

IUPAC5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine
SMILESC=C=C(C)CN(CC(C)C=C)C(=C)CN(CC(C)C)C(=C)CNCCN(C)C(=C=C)C(N)CCCN
InChIInChI=1S/C30H54N6/c1-11-25(6)21-36(22-26(7)12-2)28(9)23-35(20-24(4)5)27(8)19-33-17-18-34(10)30(13-3)29(32)15-14-16-31/h11,24-25,29,33H,1-3,8-9,14-23,31-32H2,4-7,10H3
InChIKeyWYSQNFAGZZIOTH-UHFFFAOYSA-N
MW498.80 g/mol
LogP4.08
Rot. Bonds21

About 5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine

5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine (PubChem CID 170100451) has the molecular formula C30H54N6 and a molecular weight of 498.80 g/mol. Its IUPAC name is 5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine.

Molecular Properties

Compound Name5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine
PubChem CID170100451
Molecular FormulaC30H54N6
Molecular Weight498.80 g/mol
Exact Mass498.44
IUPAC Name5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine
SMILESC=C=C(C)CN(CC(C)C=C)C(=C)CN(CC(C)C)C(=C)CNCCN(C)C(=C=C)C(N)CCCN
InChIInChI=1S/C30H54N6/c1-11-25(6)21-36(22-26(7)12-2)28(9)23-35(20-24(4)5)27(8)19-33-17-18-34(10)30(13-3)29(32)15-14-16-31/h11,24-25,29,33H,1-3,8-9,14-23,31-32H2,4-7,10H3
InChIKeyWYSQNFAGZZIOTH-UHFFFAOYSA-N
XLogP4.08
TPSA73.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.80
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine?
The IUPAC name of 5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine (CID 170100451) is 5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine.
What is the SMILES notation for 5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine?
The canonical SMILES for 5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine is C=C=C(C)CN(CC(C)C=C)C(=C)CN(CC(C)C)C(=C)CNCCN(C)C(=C=C)C(N)CCCN.
What is the InChIKey of 5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine?
The InChIKey is WYSQNFAGZZIOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N6/c1-11-25(6)21-36(22-26(7)12-2)28(9)23-35(20-24(4)5)27(8)19-33-17-18-34(10)30(13-3)29(32)15-14-16-31/h11,24-25,29,33H,1-3,8-9,14-23,31-32H2,4-7,10H3.
What are the key properties of 5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine?
5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine has a molecular weight of 498.80 g/mol, XLogP of 4.08, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine is sourced from PubChem (CID 170100451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).