N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride

C24H46ClN3O4 — CID 46885166

IUPACN'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride
SMILESC[C@H]1[C@@H](CCN(CCCN)CCCCN)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.Cl
InChIInChI=1S/C24H45N3O4.ClH/c1-17-7-8-20-18(2)21(10-16-27(15-6-13-26)14-5-4-12-25)28-22-24(20)19(17)9-11-23(3,29-22)30-31-24;/h17-22H,4-16,25-26H2,1-3H3;1H/t17-,18-,19+,20+,21-,22-,23-,24-;/m1./s1
InChIKeyVWTDCHZFKGNYKZ-UTFJDJNESA-N
MW476.10 g/mol
LogP3.44
Rot. Bonds10

About N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride

N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride (PubChem CID 46885166) has the molecular formula C24H46ClN3O4 and a molecular weight of 476.10 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride
PubChem CID46885166
Molecular FormulaC24H46ClN3O4
Molecular Weight476.10 g/mol
Exact Mass475.32
IUPAC NameN'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride
SMILESC[C@H]1[C@@H](CCN(CCCN)CCCCN)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.Cl
InChIInChI=1S/C24H45N3O4.ClH/c1-17-7-8-20-18(2)21(10-16-27(15-6-13-26)14-5-4-12-25)28-22-24(20)19(17)9-11-23(3,29-22)30-31-24;/h17-22H,4-16,25-26H2,1-3H3;1H/t17-,18-,19+,20+,21-,22-,23-,24-;/m1./s1
InChIKeyVWTDCHZFKGNYKZ-UTFJDJNESA-N
XLogP3.44
TPSA92.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.10
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride (CID 46885166) is N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride is C[C@H]1[C@@H](CCN(CCCN)CCCCN)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.Cl.
What is the InChIKey of N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride?
The InChIKey is VWTDCHZFKGNYKZ-UTFJDJNESA-N. The full InChI is InChI=1S/C24H45N3O4.ClH/c1-17-7-8-20-18(2)21(10-16-27(15-6-13-26)14-5-4-12-25)28-22-24(20)19(17)9-11-23(3,29-22)30-31-24;/h17-22H,4-16,25-26H2,1-3H3;1H/t17-,18-,19+,20+,21-,22-,23-,24-;/m1./s1.
What are the key properties of N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride?
N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride has a molecular weight of 476.10 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N'-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 46885166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).