(E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine

C41H78N4 — CID 143907234

IUPAC(E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine
SMILESCCCN(CCC/C=C/CCCNCC1CCC(CN2CCC(C3CCN(C)CC3)CC2)[C@@H](C)C1)CC1CCC(CC)[C@@H](C)C1
InChIInChI=1S/C41H78N4/c1-6-23-44(32-37-15-16-38(7-2)34(3)30-37)24-13-11-9-8-10-12-22-42-31-36-14-17-41(35(4)29-36)33-45-27-20-40(21-28-45)39-18-25-43(5)26-19-39/h8-9,34-42H,6-7,10-33H2,1-5H3/b9-8+/t34-,35-,36?,37?,38?,41?/m0/s1
InChIKeyHCEVQMPKZKNDDM-NGZSFIPOSA-N
MW627.10 g/mol
LogP8.97
Rot. Bonds18

About (E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine

(E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine (PubChem CID 143907234) has the molecular formula C41H78N4 and a molecular weight of 627.10 g/mol. Its IUPAC name is (E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine.

Molecular Properties

Compound Name(E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine
PubChem CID143907234
Molecular FormulaC41H78N4
Molecular Weight627.10 g/mol
Exact Mass626.62
IUPAC Name(E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine
SMILESCCCN(CCC/C=C/CCCNCC1CCC(CN2CCC(C3CCN(C)CC3)CC2)[C@@H](C)C1)CC1CCC(CC)[C@@H](C)C1
InChIInChI=1S/C41H78N4/c1-6-23-44(32-37-15-16-38(7-2)34(3)30-37)24-13-11-9-8-10-12-22-42-31-36-14-17-41(35(4)29-36)33-45-27-20-40(21-28-45)39-18-25-43(5)26-19-39/h8-9,34-42H,6-7,10-33H2,1-5H3/b9-8+/t34-,35-,36?,37?,38?,41?/m0/s1
InChIKeyHCEVQMPKZKNDDM-NGZSFIPOSA-N
XLogP8.97
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.10
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine with MolForge

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Related Compounds

(16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene
CID 58298252
1-[(4-Ethylcyclohexyl)methyl]-4-[2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium
CID 140425112
4-Methylcyclohexene;4-[4-(4-methylcyclohexyl)cyclohexyl]piperidine
CID 141777682
(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene
CID 143907223
ethane;(E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine;propane
CID 143907233
4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine
CID 144806032
2-[(E)-2-[2-methyl-5-(4-methylcyclohexyl)-4-[(E)-2-piperidin-2-ylethenyl]cyclohexyl]ethenyl]piperidine
CID 145778100
2-[[4-[2-[4-(Piperidin-2-ylmethyl)cyclohexyl]ethenyl]cyclohexyl]methyl]piperidine
CID 145789495
2-[5,9-Dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine
CID 155323863
2-[5-(2-cyclohex-2-en-1-ylcyclohexyl)-3-cyclohexylpiperidin-2-yl]-N-methylethanamine
CID 156315856
4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]piperidine
CID 167240428
1,19-Diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene
CID 162801506

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine?
The IUPAC name of (E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine (CID 143907234) is (E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine.
What is the SMILES notation for (E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine?
The canonical SMILES for (E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine is CCCN(CCC/C=C/CCCNCC1CCC(CN2CCC(C3CCN(C)CC3)CC2)[C@@H](C)C1)CC1CCC(CC)[C@@H](C)C1.
What is the InChIKey of (E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine?
The InChIKey is HCEVQMPKZKNDDM-NGZSFIPOSA-N. The full InChI is InChI=1S/C41H78N4/c1-6-23-44(32-37-15-16-38(7-2)34(3)30-37)24-13-11-9-8-10-12-22-42-31-36-14-17-41(35(4)29-36)33-45-27-20-40(21-28-45)39-18-25-43(5)26-19-39/h8-9,34-42H,6-7,10-33H2,1-5H3/b9-8+/t34-,35-,36?,37?,38?,41?/m0/s1.
What are the key properties of (E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine?
(E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine has a molecular weight of 627.10 g/mol, XLogP of 8.97, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine is sourced from PubChem (CID 143907234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).