N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride

C43H88ClN — CID 175193055

IUPACN-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride
SMILESC=CCN(C(C)CCCCCCCCCCCCCCCCCC)C(C)CCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C43H87N.ClH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(4)44(41-8-3)43(5)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;/h8,42-43H,3,6-7,9-41H2,1-2,4-5H3;1H
InChIKeyMNYATCVNRYHIMO-UHFFFAOYSA-N
MW654.64 g/mol
LogP15.98
Rot. Bonds38

About N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride

N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride (PubChem CID 175193055) has the molecular formula C43H88ClN and a molecular weight of 654.64 g/mol. Its IUPAC name is N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride
PubChem CID175193055
Molecular FormulaC43H88ClN
Molecular Weight654.64 g/mol
Exact Mass653.66
IUPAC NameN-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride
SMILESC=CCN(C(C)CCCCCCCCCCCCCCCCCC)C(C)CCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C43H87N.ClH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(4)44(41-8-3)43(5)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;/h8,42-43H,3,6-7,9-41H2,1-2,4-5H3;1H
InChIKeyMNYATCVNRYHIMO-UHFFFAOYSA-N
XLogP15.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 88725807
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CID 102003307
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CID 87098451
N,N-di(nonadecan-2-yl)nonadecan-2-amine
CID 19594136
8-methylnonadec-1-ene
CID 90877384
5-methylheptadec-1-ene
CID 172780073
5-methylicos-1-ene
CID 145462707
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CID 173181442

Frequently Asked Questions

What is the IUPAC name of N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride?
The IUPAC name of N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride (CID 175193055) is N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride.
What is the SMILES notation for N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride?
The canonical SMILES for N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride is C=CCN(C(C)CCCCCCCCCCCCCCCCCC)C(C)CCCCCCCCCCCCCCCCCC.Cl.
What is the InChIKey of N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride?
The InChIKey is MNYATCVNRYHIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87N.ClH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(4)44(41-8-3)43(5)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;/h8,42-43H,3,6-7,9-41H2,1-2,4-5H3;1H.
What are the key properties of N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride?
N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride has a molecular weight of 654.64 g/mol, XLogP of 15.98, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride is sourced from PubChem (CID 175193055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).