hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium

C14H29N2O+ — CID 20553582

IUPAChexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NC(CC)[N+](C)(C)CCCCCC
InChIInChI=1S/C14H28N2O/c1-6-9-10-11-12-16(4,5)13(7-2)15-14(17)8-3/h8,13H,3,6-7,9-12H2,1-2,4-5H3/p+1
InChIKeyBGIRDSZPXCLLTA-UHFFFAOYSA-O
MW241.40 g/mol
LogP2.68
Rot. Bonds9

About hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium

hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium (PubChem CID 20553582) has the molecular formula C14H29N2O+ and a molecular weight of 241.40 g/mol. Its IUPAC name is hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Namehexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium
PubChem CID20553582
Molecular FormulaC14H29N2O+
Molecular Weight241.40 g/mol
Exact Mass241.23
IUPAC Namehexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NC(CC)[N+](C)(C)CCCCCC
InChIInChI=1S/C14H28N2O/c1-6-9-10-11-12-16(4,5)13(7-2)15-14(17)8-3/h8,13H,3,6-7,9-12H2,1-2,4-5H3/p+1
InChIKeyBGIRDSZPXCLLTA-UHFFFAOYSA-O
XLogP2.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 250559
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N-heptyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655116
N-Hexylprop-2-enamide
CID 18172794
N-hexyl-N-methyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655121
N-((Dibutylamino)methyl)acrylamide
CID 92692
N-Heptylprop-2-enamide
CID 14529845
N-(6-aminohexyl)prop-2-enamide
CID 1901365
N,N-(dimethylamino)propylacrylamide
CID 19831617
1-Hexyluracil
CID 63811865
2,4(1H,3H)-Pyrimidinedione, 3-hexyl-
CID 152064

Frequently Asked Questions

What is the IUPAC name of hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium (CID 20553582) is hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NC(CC)[N+](C)(C)CCCCCC.
What is the InChIKey of hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium?
The InChIKey is BGIRDSZPXCLLTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H28N2O/c1-6-9-10-11-12-16(4,5)13(7-2)15-14(17)8-3/h8,13H,3,6-7,9-12H2,1-2,4-5H3/p+1.
What are the key properties of hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium?
hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium has a molecular weight of 241.40 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 20553582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).