N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene

C75H158N4 — CID 145405767

IUPACN',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene
SMILESCC.CCCCC/C=C\CCCCCC.CCCCCCC1CC1CC.CCCCCCCCCCCC.CCCCCCCCCCCCN(CCCCCCCCCCCC)CCN(CC)CCN1CCN(CCC)CC1
InChIInChI=1S/C37H78N4.C13H26.C12H26.C11H22.C2H6/c1-5-9-11-13-15-17-19-21-23-25-28-40(29-26-24-22-20-18-16-14-12-10-6-2)32-30-38(8-4)31-33-41-36-34-39(27-7-3)35-37-41;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-6-7-8-11-9-10(11)4-2;1-2/h5-37H2,1-4H3;11,13H,3-10,12H2,1-2H3;3-12H2,1-2H3;10-11H,3-9H2,1-2H3;1-2H3/b;13-11-;;;
InChIKeyAQHRFOSUJDMYCY-QOFHKCLOSA-N
MW1116.12 g/mol
LogP24.53
Rot. Bonds55

About N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene

N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene (PubChem CID 145405767) has the molecular formula C75H158N4 and a molecular weight of 1116.12 g/mol. Its IUPAC name is N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene.

Molecular Properties

Compound NameN',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene
PubChem CID145405767
Molecular FormulaC75H158N4
Molecular Weight1116.12 g/mol
Exact Mass1115.25
IUPAC NameN',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene
SMILESCC.CCCCC/C=C\CCCCCC.CCCCCCC1CC1CC.CCCCCCCCCCCC.CCCCCCCCCCCCN(CCCCCCCCCCCC)CCN(CC)CCN1CCN(CCC)CC1
InChIInChI=1S/C37H78N4.C13H26.C12H26.C11H22.C2H6/c1-5-9-11-13-15-17-19-21-23-25-28-40(29-26-24-22-20-18-16-14-12-10-6-2)32-30-38(8-4)31-33-41-36-34-39(27-7-3)35-37-41;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-6-7-8-11-9-10(11)4-2;1-2/h5-37H2,1-4H3;11,13H,3-10,12H2,1-2H3;3-12H2,1-2H3;10-11H,3-9H2,1-2H3;1-2H3/b;13-11-;;;
InChIKeyAQHRFOSUJDMYCY-QOFHKCLOSA-N
XLogP24.53
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds55
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.12
LogP ≤ 524.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
CID 129293430
N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine
CID 71239544
(Z)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71241105
(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71498446
N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine
CID 156799393
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
CID 170754923
3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid
CID 171721083
4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine
CID 175869570
4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine
CID 123283979
N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine
CID 171538757

Frequently Asked Questions

What is the IUPAC name of N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene?
The IUPAC name of N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene (CID 145405767) is N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene.
What is the SMILES notation for N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene?
The canonical SMILES for N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene is CC.CCCCC/C=C\CCCCCC.CCCCCCC1CC1CC.CCCCCCCCCCCC.CCCCCCCCCCCCN(CCCCCCCCCCCC)CCN(CC)CCN1CCN(CCC)CC1.
What is the InChIKey of N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene?
The InChIKey is AQHRFOSUJDMYCY-QOFHKCLOSA-N. The full InChI is InChI=1S/C37H78N4.C13H26.C12H26.C11H22.C2H6/c1-5-9-11-13-15-17-19-21-23-25-28-40(29-26-24-22-20-18-16-14-12-10-6-2)32-30-38(8-4)31-33-41-36-34-39(27-7-3)35-37-41;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-6-7-8-11-9-10(11)4-2;1-2/h5-37H2,1-4H3;11,13H,3-10,12H2,1-2H3;3-12H2,1-2H3;10-11H,3-9H2,1-2H3;1-2H3/b;13-11-;;;.
What are the key properties of N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene?
N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene has a molecular weight of 1116.12 g/mol, XLogP of 24.53, 55 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene is sourced from PubChem (CID 145405767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).