2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide

C27H56N4O — CID 59918269

IUPAC2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide
SMILESC=C(NCC(=O)N(C)CCCCCCCCCCCCCCCCCC)[C@@H](N)CCCN
InChIInChI=1S/C27H56N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(3)27(32)24-30-25(2)26(29)21-20-22-28/h26,30H,2,4-24,28-29H2,1,3H3/t26-/m0/s1
InChIKeySLGRLTJNXWSQTF-SANMLTNESA-N
MW452.77 g/mol
LogP5.88
Rot. Bonds24

About 2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide

2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide (PubChem CID 59918269) has the molecular formula C27H56N4O and a molecular weight of 452.77 g/mol. Its IUPAC name is 2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide.

Molecular Properties

Compound Name2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide
PubChem CID59918269
Molecular FormulaC27H56N4O
Molecular Weight452.77 g/mol
Exact Mass452.45
IUPAC Name2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide
SMILESC=C(NCC(=O)N(C)CCCCCCCCCCCCCCCCCC)[C@@H](N)CCCN
InChIInChI=1S/C27H56N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(3)27(32)24-30-25(2)26(29)21-20-22-28/h26,30H,2,4-24,28-29H2,1,3H3/t26-/m0/s1
InChIKeySLGRLTJNXWSQTF-SANMLTNESA-N
XLogP5.88
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide?
The IUPAC name of 2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide (CID 59918269) is 2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide.
What is the SMILES notation for 2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide?
The canonical SMILES for 2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide is C=C(NCC(=O)N(C)CCCCCCCCCCCCCCCCCC)[C@@H](N)CCCN.
What is the InChIKey of 2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide?
The InChIKey is SLGRLTJNXWSQTF-SANMLTNESA-N. The full InChI is InChI=1S/C27H56N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(3)27(32)24-30-25(2)26(29)21-20-22-28/h26,30H,2,4-24,28-29H2,1,3H3/t26-/m0/s1.
What are the key properties of 2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide?
2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide has a molecular weight of 452.77 g/mol, XLogP of 5.88, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3,6-diaminohex-1-en-2-yl]amino]-N-methyl-N-octadecylacetamide is sourced from PubChem (CID 59918269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).