N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

C43H83N3O4 — CID 6455812

IUPACN'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CN(CCCN)CCCN
InChIInChI=1S/2C18H32O2.C7H19N3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-10(6-2-4-8)7-3-5-9/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2-9H2,1H3/b2*7-6-,10-9-;
InChIKeyAUEKAWGDLDEOFZ-GRVYQHKQSA-N
MW706.15 g/mol
LogP11.38
Rot. Bonds34

About N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (PubChem CID 6455812) has the molecular formula C43H83N3O4 and a molecular weight of 706.15 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid).

Molecular Properties

Compound NameN'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
PubChem CID6455812
Molecular FormulaC43H83N3O4
Molecular Weight706.15 g/mol
Exact Mass705.64
IUPAC NameN'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CN(CCCN)CCCN
InChIInChI=1S/2C18H32O2.C7H19N3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-10(6-2-4-8)7-3-5-9/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2-9H2,1H3/b2*7-6-,10-9-;
InChIKeyAUEKAWGDLDEOFZ-GRVYQHKQSA-N
XLogP11.38
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.15
LogP ≤ 511.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) with MolForge

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Related Compounds

N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
CID 173229029
bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
CID 52921820
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The IUPAC name of N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (CID 6455812) is N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid).
What is the SMILES notation for N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The canonical SMILES for N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CN(CCCN)CCCN.
What is the InChIKey of N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The InChIKey is AUEKAWGDLDEOFZ-GRVYQHKQSA-N. The full InChI is InChI=1S/2C18H32O2.C7H19N3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-10(6-2-4-8)7-3-5-9/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2-9H2,1H3/b2*7-6-,10-9-;.
What are the key properties of N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) has a molecular weight of 706.15 g/mol, XLogP of 11.38, 34 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is sourced from PubChem (CID 6455812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).