3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane

C44H84N4 — CID 143363444

IUPAC3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane
SMILESC=C(C)CCC(NC(=C)NC(C(=C)CC(C(=C)NC(CCC)C(=C)C(=C)NCCC)C(C(C)C)C(C)CC)C(C)(C)C)C(C)(C)C.CC
InChIInChI=1S/C42H78N4.C2H6/c1-20-23-37(32(10)33(11)43-26-21-2)44-34(12)36(39(29(6)7)30(8)22-3)27-31(9)40(42(17,18)19)46-35(13)45-38(41(14,15)16)25-24-28(4)5;1-2/h29-30,36-40,43-46H,4,9-13,20-27H2,1-3,5-8,14-19H3;1-2H3
InChIKeyJEUMQCYFCSWCEU-UHFFFAOYSA-N
MW669.18 g/mol
LogP12.07
Rot. Bonds24

About 3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane

3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane (PubChem CID 143363444) has the molecular formula C44H84N4 and a molecular weight of 669.18 g/mol. Its IUPAC name is 3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane.

Molecular Properties

Compound Name3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane
PubChem CID143363444
Molecular FormulaC44H84N4
Molecular Weight669.18 g/mol
Exact Mass668.67
IUPAC Name3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane
SMILESC=C(C)CCC(NC(=C)NC(C(=C)CC(C(=C)NC(CCC)C(=C)C(=C)NCCC)C(C(C)C)C(C)CC)C(C)(C)C)C(C)(C)C.CC
InChIInChI=1S/C42H78N4.C2H6/c1-20-23-37(32(10)33(11)43-26-21-2)44-34(12)36(39(29(6)7)30(8)22-3)27-31(9)40(42(17,18)19)46-35(13)45-38(41(14,15)16)25-24-28(4)5;1-2/h29-30,36-40,43-46H,4,9-13,20-27H2,1-3,5-8,14-19H3;1-2H3
InChIKeyJEUMQCYFCSWCEU-UHFFFAOYSA-N
XLogP12.07
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 512.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane?
The IUPAC name of 3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane (CID 143363444) is 3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane.
What is the SMILES notation for 3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane?
The canonical SMILES for 3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane is C=C(C)CCC(NC(=C)NC(C(=C)CC(C(=C)NC(CCC)C(=C)C(=C)NCCC)C(C(C)C)C(C)CC)C(C)(C)C)C(C)(C)C.CC.
What is the InChIKey of 3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane?
The InChIKey is JEUMQCYFCSWCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N4.C2H6/c1-20-23-37(32(10)33(11)43-26-21-2)44-34(12)36(39(29(6)7)30(8)22-3)27-31(9)40(42(17,18)19)46-35(13)45-38(41(14,15)16)25-24-28(4)5;1-2/h29-30,36-40,43-46H,4,9-13,20-27H2,1-3,5-8,14-19H3;1-2H3.
What are the key properties of 3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane?
3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane has a molecular weight of 669.18 g/mol, XLogP of 12.07, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane is sourced from PubChem (CID 143363444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).