N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine

C23H45N3O — CID 153293932

IUPACN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine
SMILESC=CC(=C)CCC(OC(C)CN(CCCN(C)C)CCCN(C)C)C(=C)C
InChIInChI=1S/C23H45N3O/c1-10-21(4)13-14-23(20(2)3)27-22(5)19-26(17-11-15-24(6)7)18-12-16-25(8)9/h10,22-23H,1-2,4,11-19H2,3,5-9H3
InChIKeyCTHNTJKVZFTWMR-UHFFFAOYSA-N
MW379.63 g/mol
LogP4.06
Rot. Bonds17

About N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine

N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine (PubChem CID 153293932) has the molecular formula C23H45N3O and a molecular weight of 379.63 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine
PubChem CID153293932
Molecular FormulaC23H45N3O
Molecular Weight379.63 g/mol
Exact Mass379.36
IUPAC NameN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine
SMILESC=CC(=C)CCC(OC(C)CN(CCCN(C)C)CCCN(C)C)C(=C)C
InChIInChI=1S/C23H45N3O/c1-10-21(4)13-14-23(20(2)3)27-22(5)19-26(17-11-15-24(6)7)18-12-16-25(8)9/h10,22-23H,1-2,4,11-19H2,3,5-9H3
InChIKeyCTHNTJKVZFTWMR-UHFFFAOYSA-N
XLogP4.06
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.63
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine?
The IUPAC name of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine (CID 153293932) is N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine is C=CC(=C)CCC(OC(C)CN(CCCN(C)C)CCCN(C)C)C(=C)C.
What is the InChIKey of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine?
The InChIKey is CTHNTJKVZFTWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O/c1-10-21(4)13-14-23(20(2)3)27-22(5)19-26(17-11-15-24(6)7)18-12-16-25(8)9/h10,22-23H,1-2,4,11-19H2,3,5-9H3.
What are the key properties of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine?
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine has a molecular weight of 379.63 g/mol, XLogP of 4.06, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxypropyl]propane-1,3-diamine is sourced from PubChem (CID 153293932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).