1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate

C28H58N4O2 — CID 140600210

IUPAC1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCNCCCN)NCCCN
InChIInChI=1S/C28H58N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(33)34-27(32-26-19-23-30)20-17-24-31-25-18-22-29/h9-10,27,31-32H,2-8,11-26,29-30H2,1H3/b10-9-
InChIKeyVJSZEQFEWDBIPJ-KTKRTIGZSA-N
MW482.80 g/mol
LogP5.55
Rot. Bonds27

About 1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate

1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate (PubChem CID 140600210) has the molecular formula C28H58N4O2 and a molecular weight of 482.80 g/mol. Its IUPAC name is 1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate
PubChem CID140600210
Molecular FormulaC28H58N4O2
Molecular Weight482.80 g/mol
Exact Mass482.46
IUPAC Name1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCNCCCN)NCCCN
InChIInChI=1S/C28H58N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(33)34-27(32-26-19-23-30)20-17-24-31-25-18-22-29/h9-10,27,31-32H,2-8,11-26,29-30H2,1H3/b10-9-
InChIKeyVJSZEQFEWDBIPJ-KTKRTIGZSA-N
XLogP5.55
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.80
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4-diaminobutyl (Z)-octadec-9-enoate
CID 87883857
3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate
CID 123167253
2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
CID 169290665
1-aminobutyl octadec-9-enoate
CID 3018184
[2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate
CID 54356459
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid
CID 6441410
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide
CID 6366527
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate?
The IUPAC name of 1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate (CID 140600210) is 1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate.
What is the SMILES notation for 1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate?
The canonical SMILES for 1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCNCCCN)NCCCN.
What is the InChIKey of 1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate?
The InChIKey is VJSZEQFEWDBIPJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C28H58N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(33)34-27(32-26-19-23-30)20-17-24-31-25-18-22-29/h9-10,27,31-32H,2-8,11-26,29-30H2,1H3/b10-9-.
What are the key properties of 1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate?
1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate has a molecular weight of 482.80 g/mol, XLogP of 5.55, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-aminopropylamino)butyl (Z)-octadec-9-enoate is sourced from PubChem (CID 140600210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).