11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide

C34H69N5O4S — CID 145001937

IUPAC11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide
SMILESCCCCCC(=O)NCC(=O)NCCCCCCCCCCC(=O)NS.CCCCNC(=O)CCCCCCCCCCN
InChIInChI=1S/C19H37N3O3S.C15H32N2O/c1-2-3-10-13-17(23)21-16-19(25)20-15-12-9-7-5-4-6-8-11-14-18(24)22-26;1-2-3-14-17-15(18)12-10-8-6-4-5-7-9-11-13-16/h26H,2-16H2,1H3,(H,20,25)(H,21,23)(H,22,24);2-14,16H2,1H3,(H,17,18)
InChIKeyJGUQFEFCFAUSMW-UHFFFAOYSA-N
MW644.02 g/mol
LogP6.64
Rot. Bonds30

About 11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide

11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide (PubChem CID 145001937) has the molecular formula C34H69N5O4S and a molecular weight of 644.02 g/mol. Its IUPAC name is 11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide.

Molecular Properties

Compound Name11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide
PubChem CID145001937
Molecular FormulaC34H69N5O4S
Molecular Weight644.02 g/mol
Exact Mass643.51
IUPAC Name11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide
SMILESCCCCCC(=O)NCC(=O)NCCCCCCCCCCC(=O)NS.CCCCNC(=O)CCCCCCCCCCN
InChIInChI=1S/C19H37N3O3S.C15H32N2O/c1-2-3-10-13-17(23)21-16-19(25)20-15-12-9-7-5-4-6-8-11-14-18(24)22-26;1-2-3-14-17-15(18)12-10-8-6-4-5-7-9-11-13-16/h26H,2-16H2,1H3,(H,20,25)(H,21,23)(H,22,24);2-14,16H2,1H3,(H,17,18)
InChIKeyJGUQFEFCFAUSMW-UHFFFAOYSA-N
XLogP6.64
TPSA142.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.02
LogP ≤ 56.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 171117181
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N-[2-(5-aminopentylamino)-2-oxoethyl]-4-(octadecylamino)butanamide
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5-amino-N-dodecylpentanamide;hydrochloride
CID 135363918
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459
N-[2-(nonylamino)-2-oxoethyl]decanamide
CID 166872339
6-amino-N-butylhexanamide
CID 14914743
7-amino-N-butylheptanamide
CID 24689519
N-[2-(2-aminoethylamino)-2-oxoethyl]heptadecanamide
CID 102194596
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664

Frequently Asked Questions

What is the IUPAC name of 11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide?
The IUPAC name of 11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide (CID 145001937) is 11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide.
What is the SMILES notation for 11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide?
The canonical SMILES for 11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide is CCCCCC(=O)NCC(=O)NCCCCCCCCCCC(=O)NS.CCCCNC(=O)CCCCCCCCCCN.
What is the InChIKey of 11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide?
The InChIKey is JGUQFEFCFAUSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O3S.C15H32N2O/c1-2-3-10-13-17(23)21-16-19(25)20-15-12-9-7-5-4-6-8-11-14-18(24)22-26;1-2-3-14-17-15(18)12-10-8-6-4-5-7-9-11-13-16/h26H,2-16H2,1H3,(H,20,25)(H,21,23)(H,22,24);2-14,16H2,1H3,(H,17,18).
What are the key properties of 11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide?
11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide has a molecular weight of 644.02 g/mol, XLogP of 6.64, 30 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-N-butylundecanamide;11-[[2-(hexanoylamino)acetyl]amino]-N-sulfanylundecanamide is sourced from PubChem (CID 145001937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).