N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene

C27H44N3O5S+ — CID 177002124

IUPACN-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C\OC.COCCN(C)C(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCCCCC1
InChIInChI=1S/C21H33N3O4S.C6H10O/c1-16-15-29-20(21(27)23(3)9-12-28-4)19(16)22-18(26)14-24(13-17(2)25)10-7-5-6-8-11-24;1-6(2)4-5-7-3/h15H,5-14H2,1-4H3;4-5H,1H2,2-3H3/p+1/b;5-4-
InChIKeyBWKRKJWLNYLTTQ-GUHKXDMSSA-O
MW522.73 g/mol
LogP4.42
Rot. Bonds11

About N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene

N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene (PubChem CID 177002124) has the molecular formula C27H44N3O5S+ and a molecular weight of 522.73 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene
PubChem CID177002124
Molecular FormulaC27H44N3O5S+
Molecular Weight522.73 g/mol
Exact Mass522.30
IUPAC NameN-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C\OC.COCCN(C)C(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCCCCC1
InChIInChI=1S/C21H33N3O4S.C6H10O/c1-16-15-29-20(21(27)23(3)9-12-28-4)19(16)22-18(26)14-24(13-17(2)25)10-7-5-6-8-11-24;1-6(2)4-5-7-3/h15H,5-14H2,1-4H3;4-5H,1H2,2-3H3/p+1/b;5-4-
InChIKeyBWKRKJWLNYLTTQ-GUHKXDMSSA-O
XLogP4.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.73
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene?
The IUPAC name of N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene (CID 177002124) is N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene.
What is the SMILES notation for N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene?
The canonical SMILES for N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene is C=C(C)/C=C\OC.COCCN(C)C(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCCCCC1.
What is the InChIKey of N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene?
The InChIKey is BWKRKJWLNYLTTQ-GUHKXDMSSA-O. The full InChI is InChI=1S/C21H33N3O4S.C6H10O/c1-16-15-29-20(21(27)23(3)9-12-28-4)19(16)22-18(26)14-24(13-17(2)25)10-7-5-6-8-11-24;1-6(2)4-5-7-3/h15H,5-14H2,1-4H3;4-5H,1H2,2-3H3/p+1/b;5-4-.
What are the key properties of N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene?
N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene has a molecular weight of 522.73 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene is sourced from PubChem (CID 177002124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).