N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride

C24H52ClN3 — CID 90675694

IUPACN'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCCNCC1CCCCCCCCCCCCCC1
InChIInChI=1S/C24H51N3.ClH/c25-19-13-14-20-26-21-15-16-22-27-23-24-17-11-9-7-5-3-1-2-4-6-8-10-12-18-24;/h24,26-27H,1-23,25H2;1H
InChIKeyYBOPPINEBLIMEV-UHFFFAOYSA-N
MW418.15 g/mol
LogP6.20
Rot. Bonds11

About N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride

N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride (PubChem CID 90675694) has the molecular formula C24H52ClN3 and a molecular weight of 418.15 g/mol. Its IUPAC name is N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride
PubChem CID90675694
Molecular FormulaC24H52ClN3
Molecular Weight418.15 g/mol
Exact Mass417.38
IUPAC NameN'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCCNCC1CCCCCCCCCCCCCC1
InChIInChI=1S/C24H51N3.ClH/c25-19-13-14-20-26-21-15-16-22-27-23-24-17-11-9-7-5-3-1-2-4-6-8-10-12-18-24;/h24,26-27H,1-23,25H2;1H
InChIKeyYBOPPINEBLIMEV-UHFFFAOYSA-N
XLogP6.20
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.15
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride (CID 90675694) is N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride is Cl.NCCCCNCCCCNCC1CCCCCCCCCCCCCC1.
What is the InChIKey of N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride?
The InChIKey is YBOPPINEBLIMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N3.ClH/c25-19-13-14-20-26-21-15-16-22-27-23-24-17-11-9-7-5-3-1-2-4-6-8-10-12-18-24;/h24,26-27H,1-23,25H2;1H.
What are the key properties of N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride?
N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride has a molecular weight of 418.15 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(cyclopentadecylmethylamino)butyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 90675694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).