N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine

C29H51N3 — CID 118890336

IUPACN'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine
SMILESC=C/C=C(C)/C(=C\C)NCCCCCCN(C)CCCCCCN/C(=C/C)C(=C)/C=C\C
InChIInChI=1S/C29H51N3/c1-8-20-26(5)28(10-3)30-22-16-12-14-18-24-32(7)25-19-15-13-17-23-31-29(11-4)27(6)21-9-2/h8-11,20-21,30-31H,1,6,12-19,22-25H2,2-5,7H3/b21-9-,26-20+,28-10+,29-11+
InChIKeyATHFTDUKDKJPDT-DMQJWZHKSA-N
MW441.75 g/mol
LogP7.29
Rot. Bonds20

About N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine

N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine (PubChem CID 118890336) has the molecular formula C29H51N3 and a molecular weight of 441.75 g/mol. Its IUPAC name is N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine
PubChem CID118890336
Molecular FormulaC29H51N3
Molecular Weight441.75 g/mol
Exact Mass441.41
IUPAC NameN'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine
SMILESC=C/C=C(C)/C(=C\C)NCCCCCCN(C)CCCCCCN/C(=C/C)C(=C)/C=C\C
InChIInChI=1S/C29H51N3/c1-8-20-26(5)28(10-3)30-22-16-12-14-18-24-32(7)25-19-15-13-17-23-31-29(11-4)27(6)21-9-2/h8-11,20-21,30-31H,1,6,12-19,22-25H2,2-5,7H3/b21-9-,26-20+,28-10+,29-11+
InChIKeyATHFTDUKDKJPDT-DMQJWZHKSA-N
XLogP7.29
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.75
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z,7Z)-3-ethylidene-N-(2-fluoroethyl)-5,7-dimethyl-4-methylidenenona-1,5,7-trien-2-amine
CID 130349581
N-[2-[(3Z)-3-[(2E)-2-fluoropenta-2,4-dienylidene]-2,6-dihydro-1H-pyridin-4-yl]ethyl]henicos-1-en-2-amine
CID 137414330
(1Z,3E,4Z)-3-(aminomethylidene)-2-[(Z)-but-1-enyl]-4-(2-fluoro-3-methylbut-2-enylidene)-1-N,5-N,5-N-trimethylhexa-1,5-diene-1,5-diamine
CID 146345901
1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine
CID 166750191
(E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine
CID 167146945
3-ethyl-2-[[[(5Z,7Z)-8-fluoro-6,7-dimethylocta-5,7-dien-3-yl]amino]methyl]-N-prop-1-en-2-ylcyclopenta-1,3-dien-1-amine
CID 169956088
(3Z)-1-N-[(4Z,6Z,10Z,12Z)-4-ethylidene-8-methylidene-12-(trifluoromethyl)hexadeca-6,10,12-trienyl]-7-N-propylocta-3,7-diene-1,7-diamine
CID 173773550
(4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine
CID 174256450
4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine
CID 176538907
(1Z,3Z,5E,7Z,13Z,15E,17Z)-5,20-diethyl-4,9,10,14,15,19,21-heptamethyl-21,22-diazatricyclo[16.2.1.18,11]docosa-1,3,5,7,9,13,15,17,19-nonaene-3,13-diamine
CID 146037613
(3Z)-N-propan-2-yl-3-prop-2-enylidenecyclohexen-1-amine
CID 134948808
(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine
CID 143347280

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine?
The IUPAC name of N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine (CID 118890336) is N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine.
What is the SMILES notation for N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine?
The canonical SMILES for N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine is C=C/C=C(C)/C(=C\C)NCCCCCCN(C)CCCCCCN/C(=C/C)C(=C)/C=C\C.
What is the InChIKey of N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine?
The InChIKey is ATHFTDUKDKJPDT-DMQJWZHKSA-N. The full InChI is InChI=1S/C29H51N3/c1-8-20-26(5)28(10-3)30-22-16-12-14-18-24-32(7)25-19-15-13-17-23-31-29(11-4)27(6)21-9-2/h8-11,20-21,30-31H,1,6,12-19,22-25H2,2-5,7H3/b21-9-,26-20+,28-10+,29-11+.
What are the key properties of N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine?
N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine has a molecular weight of 441.75 g/mol, XLogP of 7.29, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[6-[[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]amino]hexyl]hexane-1,6-diamine is sourced from PubChem (CID 118890336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).