N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine

C23H45N3 — CID 139514334

IUPACN'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine
SMILESC=CC(=C)CCCC(C(=C)C)N(CCCCN(C)CC)CCCN(C)C
InChIInChI=1S/C23H45N3/c1-9-22(5)15-13-16-23(21(3)4)26(20-14-17-24(6)7)19-12-11-18-25(8)10-2/h9,23H,1,3,5,10-20H2,2,4,6-8H3
InChIKeyPBBXIXBCANIKEW-UHFFFAOYSA-N
MW363.63 g/mol
LogP4.83
Rot. Bonds17

About N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine

N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine (PubChem CID 139514334) has the molecular formula C23H45N3 and a molecular weight of 363.63 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine
PubChem CID139514334
Molecular FormulaC23H45N3
Molecular Weight363.63 g/mol
Exact Mass363.36
IUPAC NameN'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine
SMILESC=CC(=C)CCCC(C(=C)C)N(CCCCN(C)CC)CCCN(C)C
InChIInChI=1S/C23H45N3/c1-9-22(5)15-13-16-23(21(3)4)26(20-14-17-24(6)7)19-12-11-18-25(8)10-2/h9,23H,1,3,5,10-20H2,2,4,6-8H3
InChIKeyPBBXIXBCANIKEW-UHFFFAOYSA-N
XLogP4.83
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxybutan-1-amine
CID 155483699
N'-ethyl-N,N,N'-trimethylpropane-1,3-diamine;propane
CID 142350934
7-(dimethylamino)-N-[3-[ethyl(methyl)amino]propyl]-N-methylheptanamide
CID 168959154
N,N-dimethyl-2-[2-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxyethoxy]ethanamine
CID 153293917
N,N-diethyl-3-methylidenepent-4-en-1-amine
CID 87131898
2-methyl-6-methylideneocta-1,7-dien-3-ol
CID 534462
N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride
CID 131875706
3-methylidenetridec-1-ene
CID 3776253
N'-ethyl-N,N-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 59289592
2-[bis[3-(dimethylamino)propyl]amino]propane-1,3-diol
CID 87398959
3-[3-(dimethylamino)propyl-ethylamino]heptan-4-ol
CID 102996274
6-[3-(dimethylamino)propyl-methylamino]hexan-2-one
CID 63700931

Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine?
The IUPAC name of N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine (CID 139514334) is N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine?
The canonical SMILES for N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine is C=CC(=C)CCCC(C(=C)C)N(CCCCN(C)CC)CCCN(C)C.
What is the InChIKey of N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine?
The InChIKey is PBBXIXBCANIKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3/c1-9-22(5)15-13-16-23(21(3)4)26(20-14-17-24(6)7)19-12-11-18-25(8)10-2/h9,23H,1,3,5,10-20H2,2,4,6-8H3.
What are the key properties of N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine?
N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine has a molecular weight of 363.63 g/mol, XLogP of 4.83, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(dimethylamino)propyl]-N-ethyl-N-methyl-N'-(2-methyl-7-methylidenenona-1,8-dien-3-yl)butane-1,4-diamine is sourced from PubChem (CID 139514334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).