acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

C50H98N4O6 — CID 6441778

IUPACacetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCC(=O)O.CC1(C)CC(N)CC(C)(CN)C1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.NCCN
InChIInChI=1S/2C18H32O2.C10H22N2.C2H8N2.C2H4O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)4-8(12)5-10(3,6-9)7-11;3-1-2-4;1-2(3)4/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8H,4-7,11-12H2,1-3H3;1-4H2;1H3,(H,3,4)/b2*7-6-,10-9-;;;
InChIKeyLQVKWIOCRCQPON-ZHEBOFABSA-N
MW851.36 g/mol
LogP12.25
Rot. Bonds30

About acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (PubChem CID 6441778) has the molecular formula C50H98N4O6 and a molecular weight of 851.36 g/mol. Its IUPAC name is acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid).

Molecular Properties

Compound Nameacetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
PubChem CID6441778
Molecular FormulaC50H98N4O6
Molecular Weight851.36 g/mol
Exact Mass850.75
IUPAC Nameacetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCC(=O)O.CC1(C)CC(N)CC(C)(CN)C1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.NCCN
InChIInChI=1S/2C18H32O2.C10H22N2.C2H8N2.C2H4O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)4-8(12)5-10(3,6-9)7-11;3-1-2-4;1-2(3)4/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8H,4-7,11-12H2,1-3H3;1-4H2;1H3,(H,3,4)/b2*7-6-,10-9-;;;
InChIKeyLQVKWIOCRCQPON-ZHEBOFABSA-N
XLogP12.25
TPSA215.98 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.36
LogP ≤ 512.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) with MolForge

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Related Compounds

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
octacosa-10,13,16-trienoic acid
CID 169277248
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate
CID 141267373
(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
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The IUPAC name of acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (CID 6441778) is acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid).
What is the SMILES notation for acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The canonical SMILES for acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is CC(=O)O.CC1(C)CC(N)CC(C)(CN)C1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.NCCN.
What is the InChIKey of acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The InChIKey is LQVKWIOCRCQPON-ZHEBOFABSA-N. The full InChI is InChI=1S/2C18H32O2.C10H22N2.C2H8N2.C2H4O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)4-8(12)5-10(3,6-9)7-11;3-1-2-4;1-2(3)4/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8H,4-7,11-12H2,1-3H3;1-4H2;1H3,(H,3,4)/b2*7-6-,10-9-;;;.
What are the key properties of acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) has a molecular weight of 851.36 g/mol, XLogP of 12.25, 30 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is sourced from PubChem (CID 6441778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).