1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol

C37H64N4S2 — CID 57303556

IUPAC1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol
SMILESCC(S)N(CCCCCCCN(CCCCNCCCc1ccccc1)C(C)S)CCCCNCCCc1ccccc1
InChIInChI=1S/C37H64N4S2/c1-34(42)40(32-16-12-26-38-28-18-24-36-20-8-6-9-21-36)30-14-4-3-5-15-31-41(35(2)43)33-17-13-27-39-29-19-25-37-22-10-7-11-23-37/h6-11,20-23,34-35,38-39,42-43H,3-5,12-19,24-33H2,1-2H3
InChIKeyWITVXLCJHICBFY-UHFFFAOYSA-N
MW629.08 g/mol
LogP8.10
Rot. Bonds28

About 1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol

1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol (PubChem CID 57303556) has the molecular formula C37H64N4S2 and a molecular weight of 629.08 g/mol. Its IUPAC name is 1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol.

Molecular Properties

Compound Name1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol
PubChem CID57303556
Molecular FormulaC37H64N4S2
Molecular Weight629.08 g/mol
Exact Mass628.46
IUPAC Name1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol
SMILESCC(S)N(CCCCCCCN(CCCCNCCCc1ccccc1)C(C)S)CCCCNCCCc1ccccc1
InChIInChI=1S/C37H64N4S2/c1-34(42)40(32-16-12-26-38-28-18-24-36-20-8-6-9-21-36)30-14-4-3-5-15-31-41(35(2)43)33-17-13-27-39-29-19-25-37-22-10-7-11-23-37/h6-11,20-23,34-35,38-39,42-43H,3-5,12-19,24-33H2,1-2H3
InChIKeyWITVXLCJHICBFY-UHFFFAOYSA-N
XLogP8.10
TPSA30.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.08
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol
CID 19757907
N-(3-phenylpropyl)undecan-1-amine
CID 10469447
N-(8-phenyloctyl)-N'-propan-2-ylethane-1,2-diamine
CID 58814792
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
5-phenyl-N-propylpentan-1-amine
CID 62530615
11-phenyl-N-undecylundecan-1-amine
CID 175593224
N'-benzyl-N-(2-methylpropyl)-N'-propan-2-ylpentane-1,5-diamine
CID 62423460
N'-methyl-N-(2-methylpropyl)-N'-(2-phenylethyl)pentane-1,5-diamine
CID 65486366
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
2-chloro-N-(3-phenylpropyl)propan-1-amine
CID 65024000

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol?
The IUPAC name of 1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol (CID 57303556) is 1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol.
What is the SMILES notation for 1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol?
The canonical SMILES for 1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol is CC(S)N(CCCCCCCN(CCCCNCCCc1ccccc1)C(C)S)CCCCNCCCc1ccccc1.
What is the InChIKey of 1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol?
The InChIKey is WITVXLCJHICBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N4S2/c1-34(42)40(32-16-12-26-38-28-18-24-36-20-8-6-9-21-36)30-14-4-3-5-15-31-41(35(2)43)33-17-13-27-39-29-19-25-37-22-10-7-11-23-37/h6-11,20-23,34-35,38-39,42-43H,3-5,12-19,24-33H2,1-2H3.
What are the key properties of 1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol?
1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol has a molecular weight of 629.08 g/mol, XLogP of 8.10, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol is sourced from PubChem (CID 57303556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).