2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine

C41H72N6S3 — CID 171814378

IUPAC2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine
SMILESC=CC/C=C(/CNC1CCCCC1NCc1ccc(CNC2CCCCC2)s1)SCCCNC(C)CCCCC.NCCc1ccc(CN)s1
InChIInChI=1S/C34H60N4S2.C7H12N2S/c1-4-6-9-15-28(3)35-23-14-24-39-30(18-7-5-2)25-37-33-19-12-13-20-34(33)38-27-32-22-21-31(40-32)26-36-29-16-10-8-11-17-29;8-4-3-6-1-2-7(5-9)10-6/h5,18,21-22,28-29,33-38H,2,4,6-17,19-20,23-27H2,1,3H3;1-2H,3-5,8-9H2/b30-18-;
InChIKeyJUTKPCREJMQJJU-QIFJZZIHSA-N
MW745.27 g/mol
LogP9.01
Rot. Bonds24

About 2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine

2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine (PubChem CID 171814378) has the molecular formula C41H72N6S3 and a molecular weight of 745.27 g/mol. Its IUPAC name is 2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine
PubChem CID171814378
Molecular FormulaC41H72N6S3
Molecular Weight745.27 g/mol
Exact Mass744.50
IUPAC Name2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine
SMILESC=CC/C=C(/CNC1CCCCC1NCc1ccc(CNC2CCCCC2)s1)SCCCNC(C)CCCCC.NCCc1ccc(CN)s1
InChIInChI=1S/C34H60N4S2.C7H12N2S/c1-4-6-9-15-28(3)35-23-14-24-39-30(18-7-5-2)25-37-33-19-12-13-20-34(33)38-27-32-22-21-31(40-32)26-36-29-16-10-8-11-17-29;8-4-3-6-1-2-7(5-9)10-6/h5,18,21-22,28-29,33-38H,2,4,6-17,19-20,23-27H2,1,3H3;1-2H,3-5,8-9H2/b30-18-;
InChIKeyJUTKPCREJMQJJU-QIFJZZIHSA-N
XLogP9.01
TPSA100.16 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.27
LogP ≤ 59.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine with MolForge

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Related Compounds

N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791339
1-Cyclohexyl-3-(1-(4-ethylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)thiourea
CID 16195017
N'-(thiophen-2-ylmethyl)-N-[2-[2-[6-(thiophen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;tetrahydrochloride
CID 13500957
2-Thiophen-2-yl-1,4,7,10-tetrazacyclododecane
CID 44453742
N~1~,N~2~-bis(2-thienylmethyl)-1,2-ethanediamine
CID 450351
Mdl 29431
CID 192499
N,N,N',N'-Tetraethyl-1,2-di-(thiophen-2-yl)ethane-1,2-diamine
CID 597835
trans-(1R,2R)-1-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 24178959
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 1091049
trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
CID 11540064
N,N'-dibenzyl-1,2-dithiophen-2-ylethane-1,2-diamine
CID 134942783
trans-(1R,2R)-1-N,2-N-bis[(3-methylsulfanyl-5-trimethylsilylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
CID 139239301

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine?
The IUPAC name of 2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine (CID 171814378) is 2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine.
What is the SMILES notation for 2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine?
The canonical SMILES for 2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine is C=CC/C=C(/CNC1CCCCC1NCc1ccc(CNC2CCCCC2)s1)SCCCNC(C)CCCCC.NCCc1ccc(CN)s1.
What is the InChIKey of 2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine?
The InChIKey is JUTKPCREJMQJJU-QIFJZZIHSA-N. The full InChI is InChI=1S/C34H60N4S2.C7H12N2S/c1-4-6-9-15-28(3)35-23-14-24-39-30(18-7-5-2)25-37-33-19-12-13-20-34(33)38-27-32-22-21-31(40-32)26-36-29-16-10-8-11-17-29;8-4-3-6-1-2-7(5-9)10-6/h5,18,21-22,28-29,33-38H,2,4,6-17,19-20,23-27H2,1,3H3;1-2H,3-5,8-9H2/b30-18-;.
What are the key properties of 2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine?
2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine has a molecular weight of 745.27 g/mol, XLogP of 9.01, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 171814378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).