N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide

C45H89N5O3 — CID 123517502

IUPACN-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)C(CCCCCCCCCCCCCCCC)C(=O)NCCNC(=O)C(N)CCCCN
InChIInChI=1S/C45H89N5O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34-38-48-43(51)41(44(52)49-39-40-50-45(53)42(47)36-32-33-37-46)35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,41-42H,3-16,18,20-40,46-47H2,1-2H3,(H,48,51)(H,49,52)(H,50,53)
InChIKeyBCDDYJALRWVHDQ-UHFFFAOYSA-N
MW748.24 g/mol
LogP10.32
Rot. Bonds41

About N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide

N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide (PubChem CID 123517502) has the molecular formula C45H89N5O3 and a molecular weight of 748.24 g/mol. Its IUPAC name is N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide.

Molecular Properties

Compound NameN-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide
PubChem CID123517502
Molecular FormulaC45H89N5O3
Molecular Weight748.24 g/mol
Exact Mass747.70
IUPAC NameN-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)C(CCCCCCCCCCCCCCCC)C(=O)NCCNC(=O)C(N)CCCCN
InChIInChI=1S/C45H89N5O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34-38-48-43(51)41(44(52)49-39-40-50-45(53)42(47)36-32-33-37-46)35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,41-42H,3-16,18,20-40,46-47H2,1-2H3,(H,48,51)(H,49,52)(H,50,53)
InChIKeyBCDDYJALRWVHDQ-UHFFFAOYSA-N
XLogP10.32
TPSA139.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.24
LogP ≤ 510.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide?
The IUPAC name of N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide (CID 123517502) is N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide.
What is the SMILES notation for N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide?
The canonical SMILES for N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide is CCCCCCCCC=CCCCCCCCCNC(=O)C(CCCCCCCCCCCCCCCC)C(=O)NCCNC(=O)C(N)CCCCN.
What is the InChIKey of N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide?
The InChIKey is BCDDYJALRWVHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89N5O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34-38-48-43(51)41(44(52)49-39-40-50-45(53)42(47)36-32-33-37-46)35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,41-42H,3-16,18,20-40,46-47H2,1-2H3,(H,48,51)(H,49,52)(H,50,53).
What are the key properties of N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide?
N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide has a molecular weight of 748.24 g/mol, XLogP of 10.32, 41 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide is sourced from PubChem (CID 123517502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).