N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine

C29H58N4O — CID 142409694

IUPACN'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCN(C)CCN(C)C.CC.CC.CN(C)CCN(C)C1=CC=CCC1
InChIInChI=1S/C14H26N2O.C11H20N2.2C2H6/c1-6-7-9-14(2)17-13-8-10-16(5)12-11-15(3)4;1-12(2)9-10-13(3)11-7-5-4-6-8-11;2*1-2/h6-7,9H,1-2,8,10-13H2,3-5H3;4-5,7H,6,8-10H2,1-3H3;2*1-2H3/b9-7-;;;
InChIKeyRPSDLLBFAYKOIL-AXXLBGQXSA-N
MW478.81 g/mol
LogP5.91
Rot. Bonds14

About N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine

N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 142409694) has the molecular formula C29H58N4O and a molecular weight of 478.81 g/mol. Its IUPAC name is N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID142409694
Molecular FormulaC29H58N4O
Molecular Weight478.81 g/mol
Exact Mass478.46
IUPAC NameN'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCN(C)CCN(C)C.CC.CC.CN(C)CCN(C)C1=CC=CCC1
InChIInChI=1S/C14H26N2O.C11H20N2.2C2H6/c1-6-7-9-14(2)17-13-8-10-16(5)12-11-15(3)4;1-12(2)9-10-13(3)11-7-5-4-6-8-11;2*1-2/h6-7,9H,1-2,8,10-13H2,3-5H3;4-5,7H,6,8-10H2,1-3H3;2*1-2H3/b9-7-;;;
InChIKeyRPSDLLBFAYKOIL-AXXLBGQXSA-N
XLogP5.91
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.81
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-N'-methyl-N'-(5-prop-1-en-2-yloxycyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 129045993
1-(2-Ethoxycyclohexa-1,3-dien-1-yl)-4-methylpiperazine
CID 142040641
N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine
CID 142389273
4-N-[3-[2-(dimethylamino)ethyl-methylamino]butyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine
CID 144365882
N-(3-cyclohexa-1,5-dien-1-yloxypropyl)-N-methylcyclohexa-1,3-dien-1-amine
CID 155085404

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine (CID 142409694) is N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine is C=C/C=C\C(=C)OCCCN(C)CCN(C)C.CC.CC.CN(C)CCN(C)C1=CC=CCC1.
What is the InChIKey of N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is RPSDLLBFAYKOIL-AXXLBGQXSA-N. The full InChI is InChI=1S/C14H26N2O.C11H20N2.2C2H6/c1-6-7-9-14(2)17-13-8-10-16(5)12-11-15(3)4;1-12(2)9-10-13(3)11-7-5-4-6-8-11;2*1-2/h6-7,9H,1-2,8,10-13H2,3-5H3;4-5,7H,6,8-10H2,1-3H3;2*1-2H3/b9-7-;;;.
What are the key properties of N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 478.81 g/mol, XLogP of 5.91, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 142409694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).